References: 1 Aashani D. Tillekaratne, Nalin de Silva K. M, Rohini M. de ilva, "Push-pull porphyrins as non-linear optical materials: ab initio quantum chemical calculations", Journal of Molecular Structure: THEOCHEM 638 (2003) 169-176. 2 Alabugin LV, Manoharan M, Peabody S, Weinhold F, "The Electronic Basis of Improper Hydrogen Bonding: A Subtle Balance of Hyperconjugation and Rehybridization", Journal of the American Chemical Society 125 (2003) 5973-5987. 3 Albright A, "Orbital Interactions in Chemistry", John Wiley & Sons, New York, 1998. 4 Alcolea Palafox M, Tardajos G, Guerrero-Martinez A, Rastogi V.K, Mishra D, Ojha S.P, and Kiefer W, "FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil", Chemical Physics 340 (2007) 17-31. 5 Alexander Borak, "Toward Bridging the Terahertz Gap with Silicon-Based Lasers", Science 308 (2005) 638-639. 6 Alfredo M. Simas, Gerd Bruno da Rocha, Paulo Henrique Menezes, Joseph Miller, Andrea M. S. Silva, "Theoretical nonlinear optics equivalence between mesoionic andpolyenic bridges in push-pull compounds", Journal of the Brazilian Chemical Society 16 (2005) 583-588. 7 Allis D.G, Prokhorova D.A, Korter T.M, "Solid-State Modeling of the Terahertz Spectrum of the High explosive HMX", Journal of Physical Chemistry A 110 (2006) 1951-1959. 8 Alyar H, Kantarci Z, Bahat M, Kasap E, "Investigation of torsional barriers and nonlinear optical (NLO) properties ofphenyltriazines", Journal of Molecular Structure 834-836 (2007) 516-520. 9 Anand P. Singh, Bindhu Jacob, S. Sugunan, "Selective benzoylation of o-xylene to 3,4- dimethylbenzophenone using various zeolite catalysts", Journal of Molecular Catalysis A: Chemical 139 (1999) 43-53. 10 Anandha Babu G, Thirupugalmani K, Ramasamy P, Ravikumar K, "Crystal structure and characterization of a novel organic optical crystal: 4-chloro-3- nitrobenzophenone", Crystal Research and Technology 44 (2009) 561-566. 11 Angeli Mary P.A, Dhanuskodi S, "Growth and Characterization of a New Nonlinear Optical Crystal: Bis Thiourea Zinc Chloride", Crystal Research and Technology 36 (2001) 1231-1237. 179
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References:
1 Aashani D. Tillekaratne, Nalin de Silva K. M, Rohini M. de ilva, "Push-pull porphyrinsas non-linear optical materials: ab initio quantum chemical calculations", Journal ofMolecular Structure: THEOCHEM 638 (2003) 169-176.
2 Alabugin LV, Manoharan M, Peabody S, Weinhold F, "The Electronic Basis ofImproper Hydrogen Bonding: A Subtle Balance of Hyperconjugation andRehybridization", Journal of the American Chemical Society 125 (2003) 5973-5987.
3 Albright A, "Orbital Interactions in Chemistry", John Wiley & Sons, New York, 1998.
4 Alcolea Palafox M, Tardajos G, Guerrero-Martinez A, Rastogi V.K, Mishra D, OjhaS.P, and Kiefer W, "FT-IR, FT-Raman spectra, density functional computations ofthevibrational spectra and molecular geometry of biomolecule 5-aminouracil", ChemicalPhysics 340 (2007) 17-31.
5 Alexander Borak, "Toward Bridging the Terahertz Gap with Silicon-Based Lasers",Science 308 (2005) 638-639.
6 Alfredo M. Simas, Gerd Bruno da Rocha, Paulo Henrique Menezes, Joseph Miller,Andrea M. S. Silva, "Theoretical nonlinear optics equivalence between mesoionicandpolyenic bridges in push-pull compounds", Journal of the Brazilian ChemicalSociety 16 (2005) 583-588.
7 Allis D.G, Prokhorova D.A, Korter T.M, "Solid-State Modeling of the TerahertzSpectrum of the High explosive HMX", Journal of Physical Chemistry A 110 (2006)1951-1959.
8 Alyar H, Kantarci Z, Bahat M, Kasap E, "Investigation of torsional barriers andnonlinear optical (NLO) properties ofphenyltriazines", Journal of Molecular Structure834-836 (2007) 516-520.
9 Anand P. Singh, Bindhu Jacob, S. Sugunan, "Selective benzoylation ofo-xylene to 3,4dimethylbenzophenone using various zeolite catalysts", Journal of Molecular CatalysisA: Chemical 139 (1999) 43-53.
and characterization of a novel organic optical crystal: 4-chloro-3nitrobenzophenone", Crystal Research and Technology 44 (2009) 561-566.
11 Angeli Mary P.A, Dhanuskodi S, "Growth and Characterization of a New NonlinearOptical Crystal: Bis Thiourea Zinc Chloride", Crystal Research and Technology 36
(2001) 1231-1237.
179
12 Arnett E. M, Larsen J. W, "Stabilities of carbonium ions in solution. VI. Large Baker
Nathan effect for alkylbenzenonium ions", Journal of the American Chemical Society 91 (1969) 1438-1442.
13 Arslan H, Algul 0, Onkol T, "Vibrational spectroscopy investigation using ab initio
and density functional theory analysis on the structure of 3-(6-benzoyl-2-
oxobenzo[ d} oxazol-3 (2H)-yl)propanoic acicf', Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 70 (2008) 606-614.
15 Ashwell G.J, Bloor D (Eds.), "Organic Materials for Nonlinear Optics III", Royal Society of Chemistry Press, Cambridge, 1993.
16 Asli Karakas A, Ayhan Elmali A, HUseyin Onver, Hulya Kara, Yahsi Y, "Synthesis,Structure, "Spectroscopic Studies and ab-initio Calculations on First
phenylpropionic acid and L-phenylalanine", Journal of Molecular Structure 744--747
(2005) 887-891.
182
46 Castro G.T, Blanco S.E, Arce S.L, Ferretti F.H, "Characterization and structural study
of the complex of Al(III) with 2,4-dihydroxy-benzophenone. Ionic strength and solvent
effects" , Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 59 (2003) 2685-2696.
47 Cesar A. Spedaletti, Mario R. Estrada, Graciela N. Zamarbide, Juan C. Garro, Carlos A. Ponce, Francisco Tomas Vert, "Theoretical study on hydration of two particular
diazanaphthalenes" Journal of Molecular Structure: THEOCHEM 723 (2005) 211-216.
48 Chabanel M, Wojtkowaik B, "Spectrochimie Moleculaire Technique et
Documentation", Paris, 1977.
49 Chandramohan A, Bharathikannan R, Kandavelu V, Chandrasekaran J, Kandhaswamy M.A, "Synthesis, crystal growth, structural, thermal and optical
properties of naphthalene picrate an organic NLO material", Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 71 (2008) 755-759.
50 Chemla D.S, Zyss J. (Eds), "Nonlinear Optical Properties of Organic Molecules and
Crystals", London: Academic Press, 1987.
51 Christa Haase, Jinjun Liu and Frederic Merkt "Vibrational spectra of chloroform,
freon-I I and selected isotopomers in the terahertz region", Journal of Molecular Spectroscopy 262 (2010) 61-63.
52 Coe B, "Switchable Nonlinear Optical Metallochromophores with Pyridinium Electron
Acceptor Groups", Accounts of Chemical Research 39 (2006) 383-393.
53 Colin N. Banwell and Elaine M.Mccash" Fundamentals of molecular spectroscopy" Macgraw -Hill, New Delhi 1995.
54 Colthup N .B, Daly L.H, Wiberley S.E, "Introduction to Infrared and Raman
Spectroscopy", Academic Press: New York, 1990.
55 Cones P and Cones J, "Near-Infrared Planetary Spectra by Fourier Spectroscopy. 1
Instruments and Results", Journal of the Optical Society of America 56 (1966) 896-910.
56 Cotton J, "Chemical Applications of Group Theory", Wiley: Toronto, 1990.
57 Cramer, C. J, "Essentials Computational Chemistry", Wiley:Hoboken, NJ, 2004.
183
58 Crookell A, Hendra P.J, Mould H.M, and J.Tumer A, "Fourier transform Raman
spectroscopy in the near-infrared region", Journal of Raman Spectroscopy 21 (1990)
85-90.
59 Cross A.D, Jones R.A, "An Introduction to Practical Infra-Red Spectroscopy",
Butterworths & Co.: London, 1969.
60 Curtiss L.A, Reed A.E, Weinhold F, "Intermolecular interactions from a natural bond
orbital, donor-acceptor viewpoint", Chemical Reviews 88 (1988) 899-926.
61 David M. Bishop, Josep M. Luis and Bernard Kirtman, "Additional compact formulas
for vibrational dynamic dipole polarizabilities and hyperpolarizabilities", Journal of
Chemical Physics 108 (1998) 10013-10017.
62 David P. Shelton, Julia E. Rice, "Measurements and calculations of the
hyperpolarizabilities of atoms and small molecules in the gas phase", Chemical
Reviews 94 (1994) 3-29.
63 Davies A.G, Linfield E.H, "Bridging the Terahertz Gap" Physics World 14 (2004) 37-
41.
64 Davies A. G, Herz L. M, Johnston M. B, Khan A. L. T, Kohler A, and Linfield E. H,
"Low-energy vibrational modes in phenylene oligomers studied by THz time-domain
spectroscopy ", Chemical Physics Letters 377 (2003) 256-262.
65 De la Torre G, Vazquez P, Agullo-Lopez F, Torres T, "Role of structural factors in
the nonlinear optical properties of phthalocyanines and related compounds", Chemical
Reviews 104 (2004) 3723-3750.
66 Dega-Szafran Z, Katrusiak A, Szafran M, Sokolowska E, "Hydrogen bonds and proton
location in 1: 1 and 2: 1 complexes of N-methylmorpholine betaine with picric acid',
Journal of Molecular Structure 615 (2002) 73-81.
67 Dekorsy T, Helm M, Keilmann F, Yakovlev V.A, "Dispersion of the nonlinear
susceptibility of GaAs in the THz range", Physical Review Letters 90 (2003) 55508-
55512.
68 Delfino M, "A Comprehensive Optical Second Harmonic Generation Study of the Non
Centrosymmetric Character of Biological Structures", Molecular Crystals & Liquid
Crystals 52 (1979) 271-284.
69 Dennington R.I, Keith T, Millam J, Eppinnett K, Hovell W, "GaussView 4.1, Version
3.09", Semichem, Inc. Shawnee Mission, KS, 2003.
184
70 Dhanaraj G, Srinivasan M. R and Bhat H. L, "Vibrational spectroscopic study of L
arginine phosphate monohydrate (LAP), a new organic non-linear crystal", Journal of Raman Spectroscopy 22 ( 1991) 177-181.
71 Dollish F. R, Fateley W. G and Bentley F, "Characteristic Raman Frequencies of
73 Dolores Troitino, Loma Bailey, Fernando Peral, "Formation of hydrogen-bonded
dimers of uracil and amino acids:Cysteine, lysine and phenylalanine. A density
functional theory study", Journal of Molecular Structure: THEOCHEM 767 (2006) 131-138.
74 Donald M. Burland, Robert D. Miller, Cecilia A. Walsh, "Second-order nonlinearity in
poled-polymer systems", Chemical Reviews 94 (1994) 31-75.
75 Dongfeng Xue and Si yuan Zhang, "Comparison of non-linear optical susceptibilities of
K.Nb03 and LiNb03," Journal of Physics and Chemical of Solids 57 (1996) 1399-1402.
76 Drozd M, Marchewka M.K, "The structure, vibrational spectra and nonlinear optical
properties of the L-lysine X tartaric acid complex-Theoretical studies" Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 64 (2006) 6-23.
77 Effenberger F, Wuerthner F, Steybe F, "Synthesis and Solvatochromic Properties of Donor-Acceptor-Substituted Oligothiophenes", Journal Organic Chemistry, 60 (1995) 2082-2091.
78 Ekkehard Geidel, Ferenc Billes, "Vibrational spectra and harmonic force fields of
pyrrolidine derivatives: comparison between HF, MP2 and DFT force fields"
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 53 (1997) 2537-2551.
79 Emsley J, "Very Strong Hydrogen Bonding", Chemical Society Reviews 9 (1981) 91-124.
80 Enrique J. Baran, Ines Viera, Maria H. Torre "Vibrational spectra of the Cu(II)
complexes of 1-asparagine and 1-glutamine", Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 66 (2007) 114-117.
185
81 Enrique R. Batista, Sotiris S. Xantheas and Hannes Jonsson "Molecular multipole
moments of water molecules in ice Ih", Journal of Chemical Physics 109 ( 1998) 4546-
455 l.
82 Eric A. Perpete Jean-Marie Andre and Benoit Champagne, "Vibrational and electronic
second hyperpolarizabilities of all-trans polysilane chains", Journal of Chemical
Physics 109 (1998) 4624-4637.
83 Fabrizia Negri, "Vibrational force fields and spectra of fluorinates stilbenes and their
ions from ab initio and semi-empirical quantum-chemical calculations", Vibrational
Spectroscopy 24 (2000) 125-136.
84 Fantin P.A, Barbieri P.L, Canal Neto A, Jorge F.E, "Augmented Gaussian basis sets of
triple andquadruple zeta valence quality for the atoms H and from Li to Ar:
Applications in HF,MP2, and DFT calculations of molecular dipole moment and
dipole (hyper )polarizability" Journal of Molecular Structure: THEOCHEM 810 (2007)
103-111.
85 Ferraro, K. Nakamoto, "Introductory Raman Spectroscopy", Academic Press, Inc.: San
Diago, 1994.
86 Fonseca T. L, de Oliveira H.C.B, Amaral O.A.V, Castro M.A, "MP2 static first
hyperpolarizability of azo-enaminone isomers", Chemical Physics Letters 413 (2005)
356-361.
87 Foresman J. B, Frisch A, "Exploring Chernistry with Electronic Structure Methods",
Gaussian Inc.: Pittsburgh, 1993.
88 Foresman J. B, Frisch E, "Exploring Chemistry with Electronic Structure Methods
Gaussian", Pittsburgh, 1996.
89 Foster J. P, Weinhold F, "Natural Atomic Orbitals and Natural Population Analysis",
Journal of the American Chemical Society 102 (1980) 7211-7218.
spectroscopy on quantum wells: Au on Si(l l l)", Applied Physics B 68 (1999) 637-640.
196
206 Pedersen T.G, Pedersen K, Kristensen P.K, Rafaelsen J, Skivesen N" Li Z, HoffmannS.V "Theoretical and experimental studies ofphotoemission from Al quantum wells onSi(lll)", Surface Science 516 (2002) 127-133.
207 Peter Uhd Jepsen, Stewart 1. Clark "Precise ab-initio prediction of terahertzvibrational modesin crystalline systems", Chemical Physics Letters 442 (2007) 275280.
208 Petrosyan A.M, "Vibrational spectra of I-arginine tetrafluoroborate and I-arginineperchlorate", Vibrational Spectroscopy 41 (2006) 97-100.
210 Pinaky Sett, Joydeep Chowdhury, Prabal Kumar Mallick, "Two-dimensional Ramancorrelation analysis of benzophenone", Journal of Molecular Structure 929 (2009)200-206.
211 Pinaky Sett, Shirsendu Datta, Prabal Kumar Mallick "Vibrational dynamics andstructuralinvestigation of 4-benzoylpyridine", Journal of Raman Spectroscopy 42(2011) 859-869.
212 Politzer P, Truhlar D.G. Kitaura K, Morokuma K, (Eds.), "Chemical Applications ofAtomic and Molecular ElectrostaticPotentials", Plenum Press, New York, 1981.
213 Poornima S. Liyanage, Rohini M. de Silva, Nalin de Silva K.M, "Nonlinear optical(NLO) properties ofnovel organometallic complexes: high accuracy density functionaltheory (DFT) calculations", Journal of Molecular Structure: THEOCHEM 639 (2003)195-201.
214 Pople 1. A, Beveridge D. L, "Approximate Molecular Orbital Theory", McGraw-Hill:New York, 1970.
215 Pople 1. A, Head-Gordon M, Raghavachari K, "Quadratic configuration interaction. Ageneral technique for determining electron correlation energies", Journal of ChemicalPhysics 87 (1987) 5968-5975.
216 Prasad P.R, Williams D.J, "Introduction to Nonlinear Optical Effects in Molecules andPolymers", Wiley-Interscience, New York, 1991.
217 Prasanta Das, Arunan E, Puspendu K. Das, "Infrared spectra ofdimethylnaphthalenesin the gas phase" Vibrational Spectroscopy 47 (2008) 1-9.
197
218 Pulay P, Fogarasi G, Pongor G, Boggs J. E, and Vargha A, "Combination of
Theoretical ab Initio and Experimental Information to obtain Reliable Harmonic Force
Constants. Scaled Quantum Mechanical (SQM) Force Fields for Glyoxal, Acrolein,
Butadiene, Formaldehyde, and Ethylene", Journal of the American Chemical
Society105 (1983) 7037-7047.
219 Rafael M. Escribano, Delia Fernandez-Torre, Victor J. Herrero, Beatriz Martin
Llorente , Belen Mate , Ismael K. Ortega , Hinrich Grotheb, "The low-frequency
Raman and IR spectra of nitric acid hydrates", Vibrational Spectroscopy 43 (2007)
254-259.
220 Rajasekaran R, Mohan Kumar P, Jayavel R, Ramasamy P, "Influence of pH on the
growth and characteristics of nonlinear optical zinc thiourea chloride (ZTC) single
crystals", Journal of Crystal Growth 252 (2003) 317-323.
221 Ramesh Kumar G, Gokul Raj S, Mohan R, Jayavel R, "Influence of Isoelectric pH on
the Growth Linear and Nonlinear Optical and Dielectric Properties of L-Threonine
Single Crystals", Crystal Growth Design 6 (2006) 1308-1310.
222 Ramesh Kumar G, Gokul Raj S, Mohan R, Jayavel R, "Growth and characterization of
new nonlinear optical l-threonium acetate single crystals", Journal of Crystal Growth
283 (2005) 193-197.
223 Rao L.J, Bhanuprakash K, "A computational study of the non-linear opitcal properties
in pi-sigma-pi coupled donor-acceptor organic molecules", Indian Journal of
Chemistry 39A (2000) 114-119.
224 Rao C.N.R, "Chemical applications of infrared Spectroscopy", Academic Press, New
York, 1963.
225 Ratajczak H, Baran J, Barnes A, Barycki J, Debrus S, Latajka Z , Pietraszko A,
May M, "Structural and vibrational study of a novel nonlinear optical material: 3-
nitrobenzoic acid hydrazide", Journal of Molecular Structure 596 (2001)17-23.
226 Rauhut G and Pulay P "Transferable Scaling Factors for Density Functional Derived
Vibrational Force Fields", J. Phys. Chem., 99 (1995) 3093-3100.
227 Ravikumar B, Rajaram R. K, Ramakrishnan, "Raman and IR spectral studies of L
phenylalanine L-phenylalaninium dihydrogenphosphate and DL-phenylalaninium
dihydrogenphosphate", Journal of Raman spectroscopy 37 (2006) 597-605.
228 Ravikumar C, Hubert Joe I, "Electronic absorption and vibrational spectra and
nonlinear optical properties of 4-methoxy-2-nitroaniline", Journal of Physical
198
Chemistry Phys. 12 (2010) 94542-9460.
229 Ravikumar C, Hubert Joe I, Jayakumar V.S, "Charge transfer interactions and
nonlinear optical properties of push pull chromophore benzaldehyde phenylhydrazone:
A vibrational approach", Chemical Physics Letters 460 (2008) 552-558.
230 Ravikumar C, Hubert Joe I, Sajan D, "Vibrational contributions to the second-order
nonlinear optical properties of p-conjugated structure acetoacetanilide", Chemical Physics 369 (2010) 1-7
231 Reed A. E, Curtiss L. A, and Weinhold F, "Intermolecular interactions from a natural
bond orbital, donor-acceptor viewpoint", Chemical Reviews 88 (1988) 899-926.
232 Reed A.E, Weinstock R.B, Weinhold F.J, "Natural Population Analysis", Journal of Chemical Physics 83 (1985) 735.
233 Reiten M. T, Harmon S. A and Cheville R. A, "Terahertz beam propagation measured
through three-dimensional amplitude profile determination", Journal of the Optical Society of America B20 (2003) 2215-2225.
234 Rice J.E, Handy N.C, "The calculation of frequency-dependent polarizabilities as
pseudo-energy derivatives", Journal of Chemical Physics ( 1991) 4959-4972.
235 Roege, N.P.G, "A Guide to the Complete Interpretation of Infrared spectra a/Organic
J.M,Blanchard P, Roncali J, "Quantum chemical DFT and spectroscopic study of a
push-pull chromophore for second order nonlinear optics containing bithiopheneas
the electron relay", Journal of Molecular Structure (Theochem) 709 (2004) 187-193.
238 Rumi M, Zerbi G, "Conformational dependence of vibrational and molecular nonlinear
optical properties in substituted benzenes: the role of 1t-electron conjugation and back
donation", Journal of Molecular Structure, 509 (1999) 11-28.
239 Samir M. El-Medani, Teraze A. Youssef, Ramadan M. Ramadan, "Spectroscopic and
X-ray crystal structure of 2-aminobenzimidazole-trinitrobenzene charge-transfer and
2-aminobenzimidazole-picric acid ion-pair derivatives", Journal of Molecular Structure
644 (2003) 77-87.
240 Samuel P. Mickan, Kwang-Su Lee, Toh-Ming Lu, Jesper Munch, "Double modulateddifferential THz-TDS for thin film dielectric characterization", Microelectronics
Journal 33 (2002) 1033-1 042.
241 Sasiadek W, Kucharska E, Hanuza J, Maczka M, Kaminskii AA, Klapper H, "IR andRaman studies, and DFT quantum chemical calculations ofthe vibrational levels for a4-methylbenzophenone", Vibrational Spectroscopy 43 (2007) 165-176.
242 Schuster P, Sandorfy C, Zundel G, (Eds.), "The Hydrogen Bond, Recent Developmentsin Theory and Experiments", North-Holland, Amsterdam, 1976.
243 Scott A.P, Radom L, "Harmonic vibrational fi-equencies: an evaluation of HartreeFock,J.;ff}ller-Plesset, quadratic configuration interaction, density functional theory,
and semiempirical scale factors", Journal of Physical Chemistry 100 (1996) 1650216513.
244 Sett P, Misra T, Chattopadhyay S, De AK, Mallick P.K, "DFT calculation and Ramanxdtation profile studies of benzophenone molecule", Vibrational Spectroscopy 44(2007) 331-342
245 Shen Y. C, Upadhya P. C, Linfield E. H, Davies A G, "Vibrational spectra of
nucleosides studied using terahertz time-domain spectroscopy" Vibrational
Spectroscopy 35 (2004) 111-114.
246 Siegman A. E, "Lasers", Mill Valley: University Science Books, 1986.
250 Smith B, "Infrared Spectral Interpretation: A Systematic Approach", CRC Press,Washington, DC, 1998.
251 Smith B, "Infrared Spectral interpretation", CRC Press, 1999.
252 Smith B. C, "Infrared Spectra/Interpretation", CRC Press: Boca Raton, FL, 1996.
200
253 Snehalatha M, Ravikumar C, Sekar N, Jayakumar V.S, Hubert Joe I, "FT-Raman, IR
and UV-visible spectral investigations and ab initio computations ofa nonlinear food
dye amaranth," Journal of Raman Spectroscopy, 39 (2008) 928-936.
254 Socrates G. "Infrared Characteristic Group Frequencies", Wiley-Interscience
Publication,New York, 1980.
255 Spreiter R, Bosshard Ch, Pan F, Gunter P, "High-frequency response and acoustic
phonon contribution of the linear electro-optic effect in DAST', Optics Letters 22
(1997) 564-566.
256 Springborg M, Meider H, Maria L.D, Schmidt K, "Theoretical studies of electronicproperties of conjugated polymers", in: R.Farchioni, G. Grosso (Eds.), "Organic
Electronic Materials - CorljugatedPolymers and Low Molecular Weight Organic
Solids", Springer-Verlag Berlin Heidelberg, Germany, 2001.
257 Srinivasan N, Sridhar B and Rajaram R. K, "L-Phenylalanine-nitric acid (2/1)", Acta
Crystallographica A40 (1984) 92.
258 Srinivasan N, Sridhar B, Rajaram R.K, "Bis(DL-Phenylalaninium)Sulfate
261 . Stephens PJ, Devlin FJ, Chabalowski C.F, Frisch MJ, "Ab Initio Calculation of
Vibrational Absorption and Circular Dichroism Spectra Using Density Functional
Force Fields", Journal of Physical Chemistry 98 (1994) 11623-11627.
262 Stewart S, Fredricks P.M, "Surface-enhanced Raman spectroscopy of amino acids
adsorbed on an electrochemically prepared silver surface", Spectrochimica Acta Part
A: Molecular and Biomolecular Spectroscopy 55 (1999) 1641-1660.
263 Sundaraganesan N, Priya M, Meganathan C, Joshua B.D, Cornard lP.,"FT-IR, FTRaman spectra and quantum chemical calculations of 3,4-dimethoxyaniline",Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 70 (2008)50-59.
201
264 Sundius T, "Molvib - A flexible program for force field calculations", Journal of
Molecular Structure 218 (1990) 321-326.
265 Sundius T, "Scaling of ab initio force fields by MOlVIB", Vibrational Spectroscopy,
29 (2002) 89-95.
266 Suresh J. R, Krishnakumar V, and Natarajan S, "l-Phenylalanine-benzoic acid(2/1)",
Acta Crystallographica E61 (2005) 3625-3627.
267 Susan L. Dexheimer "Terahertz Spectroscopy Principles and Applications", CRC
Press Taylor & Francis Group 6000 Broken Sound Parkway NW, Suite 300 Boca
270 Szumna A, Jurczak J, Urban czyk-Lipkowska Z, "Competition between p-p stacking
andhydrogen bonding in (1:2) picrates of1,5-diamino-3-oxapentane, 1,8-diamino-3,6
dioxaoctane andl,5-diamino-3-azapentane-solid state studies", Journal of Molecular
Structure 526 (2000) 165-175.
271 Tadeusz Pluta and Andrzej 1. Sadlej "Electric properties ofurea and thiourea", Journal
Chemical Physics 114 (2001) 136-141.
272 Tahara T, Hamaguchi T, Tasumi M. "Transient resonance Raman spectra of
benzophenone and its four isotopic analogues in the lowest excited triplet state",Journal of Physical Chemistry 91 (1987) 5875-5880.
273 Tekin E.D, Erkoc F, Yildiz I, Erkoc S, "Quantum chemical calculations of warfarin
sodium, warfarin and its metabolites", Communications in Computational Physics 12
(2008) 161-176.
274 Thakur M, Xu J, Bhowmilk A, Zhou L, "Single-pass thin-jilm electro-optic modulator
based on an organic molecular salt", Applied Physics Letters 74 (1999) 635-638.
275 Thomas R. Cundari, Henry A. Kurtz, and Tie Zhou, "Computational Study of
Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal
Thiometalates and Metalates in Solution", Journal of Physical Chemistry A 104 (2000)
4711-4717.
202
276 Thomson H.W, Torkington P, "The vibrational spectra ofesters and ketones", Journalof Chemical Physics 23 (1945) 640-645.
277 Treboux, G, Maynau D, Malrieu J.P, "Combining Molecular Mechanics with QuantumTreatments for Large Conjugated Hydrocarbons .2. A Geometry-DependentHeisenberg Hamiltonian", Journal of Physical Chemistry 99 (1995) 6417-6423.
278 Tsonko Kolev, Bojidarka B. Koleva, Tony Spassov, Emilya Cherneva, MichaelSpiteller, Heike Mayer-Figge, William S. Sheldrick,"Synthesis, spectroscopic, thermaland structural elucidation of 5-amino-2-methoxypyridine ester amide of squaric acidethyl ester: A new material with an infinite pseudo-layered structure and manifestedNLO application", Journal of Molecular Structure 875 (2008) 372-381.
279 Tsonko M. Kolev, Denitsa Y. Yancheva, Bistra A. Stamboliyska, Momtchil D.Dimitrov, Rudiger Wortmann, "Nonlinear optical properties ofpyridinium-betaines ofsquaric acid: Experimental and theoretical study", Chemical Physics" 348 (2008) 4552.
280 Tubergen MJ, Lavrich RJ, Plusquellic D.F, Suenram R.D, "Rotational spectra andconformational structures of I-phenyl-2-propanol, methamphetamine, and I-phenyl-2propanone", Journal Physical Chemistry All 0 (2006) 13188-13194.
281 Uma Devi T, Lawrence N, Ramesh Babu R, Ramamurthi K, "Growth andcharacterization of l-prolinium picrate single crystal: A promising NLO crystal",Journal of Crystal Growth 310 (2008) 116-123.
282 Unver H, Karakas A, Elmali A,"Nonlinear optical properties, spectroscopic studiesand structure of 2-hydroxy-3-methoxy-N-(2-chloro-benzyl)-benzaldehyde-imine",Journal of Molecular Structure 702 (2004) 49-54.
283 Urban M, "ATR ofPolymers", ACS, Washington, D.C, 1996.
285 Vein Fateley G. Grasselli W.G, "The Handbook ofInfrared and Raman CharacteristicFrequencies ofOrganic Molecules", Academic Press, New York, 1991.
286 Vesna Volovsek, Goran Baranovic, Lidija Colombo James R. Durig "Vibrationalspectra of para-disubstituted benzophenones", Journal of Raman Spectroscopy 22
(1991) 35-41.
203
287 Vosko S.H, Wilk I, Nusair M, "Accurate spin-dependent electron liquid correlationenergies for local spin density calculations: a critical analysis", Canadian Journal ofPhysics 58 (1980) 1200-1211.
288 Walther M, Plochocka P, Fisher B, Helm H, Uhd Jepsen P, "Collective vibrationalmodes in biological molecules investigated by terahertz time-domain spectroscopy",Biopolymers 67 (2002) 310-313.
289 Wandas M, Czka, Lorenc J, Kucharska E, Ma M, Hanuza J, "Molecular structure andvibrational spectra of 3 (or 4 or 6)-methyl-5-nitro-2-pyridinethiones: FT-JR, FTRaman and DFT quantum chemical calculations", Journal of Raman Spectroscopy 39(2008) 832-841.
290 Wang W.S, Aggarwal M.D, Choi J, Gebre T, Shields A.D, Penn B.G, Frazier D.O,"Solvent effects and polymorphic transformation of organic nonlinear optical crystalL-pyroglutamic acid in solution growth processes 1 Solvent eOects and growth
morphology" ,Journal of Crystal Growth 198 (1999) 578-582.
291 Wang X.Q, Xu D, Yuan D.R, Tian Y.P, Yu W.T, Sun S.Y, Yang Z.H , Fang Q, LuM.K, Yan Y.X, Meng F.Q, Guo S.Y, Zhang G.H, Jiang M.H, "Synthesis, Structureand properties of a Nonlinear Optical Material :Zinc Cadmium Tetrathiocyanate",Met. Res. Bull., 34 (1999) 2003-2011.
292 Wei Li, Qiaofeng Wu, Yong Ye, Mindao Luo, , Jiming Hu, Yinghong Gu, Fei Niu,Ling Hu, "Density functional theory and ab initio studies of geometry, electronicstructure and vibrational spectra ofnovel benzothiazole and benzotriazole herbicides",Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 60 (2004)2343-2354.
293 Weinhold F, "News & Views: A New Twist on Molecular Shape", Nature 411 (2001)
539-541.
294 Weinhold F, Landis C.R, "Valency and Bonding: A Natural Bond Orbital DonorAcceptor Perspective", Cambridge University Press, New York, 2005.
295 Weinhold F, "Natural bond orbital methods", in, P. v. R. Schleyer, N. 1. Allinger, T.
Clark,J. Gasteiger, and P. A. Kollman (eds.), "Encyclopedia of ComputationalChemistry" (Wiley, Chichester, UK, 3 (1998) 1792-1811.
296 Weinhold F,"Natural Bond Orbital and extension of Localized Bonding concepts",
Journal of Chemical Education.)76 (1999)1141-1146.
204
297 Winnewisser G, "Spectroscopy in the terahertz region", Vibrational Spectroscopy 8(1995) 241-253.
298 Wilson E.B, JrDecius, J.C and Cross P.C, "Molecular Vibrations: the theory infraredand Raman vibrational spectra", McGraw-Hill, New York (1955).
300 Xiao Yong-jun, WangJianguo, Wang Bao-Iei, Li Zhengming, and Song Hai-bin "Synthesis and Crystal Structure of 5 4i-PropylZ -( 2'4trobenzenesulfonyl) glutamine"Chemical Research in Chinese 22( 6) (2006) 760-762.
301 Xu D, Jiang M, Tan Z, "A new phase matchable nonlin- ear optical crystal-L-ArgininePhosphate Monohydrate LAP" Acta Chimica Sinica 41 (1983) 570-573.
302 Xu W.J, Zang Y.L, Wu G.L, Su S.P and Qiu D.Y, "Acta Crystallographica" (2007) 188
303 Yamamoto Kohji, Humayun Kabir Md., Hayashi Michitoshi, Tominaga Keisuke "Lowfrequency spectra of the hexamethylbenzene/tetracyanoethylene electron donoracceptor complexes in solution studied by terahertz time-domain spectroscopy",Physical Chemistry Chemical Physics 7 (2005) 1945-1952.
optical DAST crystals for electro-optic measurement and terahertz wave generation",Journal of Photochemistry and Photobiology A: Chemistry 183 (2006) 247-252.
306 Young D, "Computational Chemistry: A Practical Guide for Applying Techniques to
Real World Problems", John Wiley & Sons, New York, 2001.
307 Yun Shi, Zheng-yu Zhou, "Density functional theory study of the hydrogen bonding
interaction complexes of hydrogen peroxide with glycine", Journal of MolecularStructure: THEOCHEM 674 (2004) 113-119.
308 Yun Zhang, Hua Li, Bin Xi, Yunxia Che, Jimin Zheng, "Growth and characterizationofL-histidine nitrate single crystal, a promising semiorganic NLO material", Materials
Chemistry and Physics 108 (2008) 192-195.
309 Yunqing Chen, Liu H, Deng Y, Schauki D, Fitch M. J, Osiander R, Dodson C, Spicer
205
J. B, Shur M and Zhang X. C, "THz spectroscopic investigation of 2,4-dinitrotoluene",
Chemical Physics Letters 400 (2004) 357-361.
310 Zaderenko P, Gil M.S, Lopez P, Ballesteros P, , Fonseco I, and Albert A "Diethyl 2-