List of Posters and Contributed Oral Presentations Posters G. J. M. Gruter, B. L. M. van Baar, M. Hogenbirk, O. S. Akkerman, and F. Bickelhaupt An Interface for the Introduction of Air and Moisture Sensltive Compounds into a Magnetic Sector Mass Spectrometer J. P. Leal, N. Marques, A. Pires de Matos, A. M. Galvao, M. J. Calhorda, and J. A. Martinho Simoes Uranium-Ligand Bond Dissociation Enthalpies N. Papadopoulos, C. Hasiotis, G. Kokkinidis, and G. Papanastasiou Determination of Kinetic Parameters of an Homogeneous Chemical Reaction Following an Electrochemical Reaction, Using 3D Electrochemistry J. S. Chickos, D. G. Hesse, and J. F. Liebman Estimation of the Heat Capacities of Solid and Liquid Organic Compounds L. S. Sunderlin, D. Wang, and R. R. Squires Metal Carbonyl Anion Bond Strengths M. Tilset and A. Pedersen Chemical and Electrochemical Oxidation of CpCo(PPh3)Me2 B. Salih and N. Balcioglu Energetics of Mass Spectral Isomerization of 1,5-cyclodecadiene J. Catalan and J. C. del Valle Experimental Acidity of Carbazole S. T. Kapellos, A. Mavridis, and J. F. Harrison Electrostatic, High Spin Bonding in (M=Sc, Ti, V, Cr. and Mn) J. Mar9alo and A. Pire3 de Matos o D(XnM-L)ID(H-L) and Correlations in Organolanthanide. Actinide, and Early Transition Metal Compounds D. Clemmer and P Armentrout + + + Understanding M -NH2, M -OH. and M -NO Bond Energies: Covalent and Dative Interactions M. Azzaro, S. Breton, M. Decouzon, S. + FT-[CR Study of Gas-Phase Reactions of Sc , Y , and Lu with Silane and Alkoxysilanes H. J. Arnold, J. P. Fitzgerald, and J. P. Collman Heterometallic Metal-Metal Bonded Dimers
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List of Posters and Contributed Oral Presentations
Posters
G. J. M. Gruter, B. L. M. van Baar, M. Hogenbirk, O. S. Akkerman, and F. Bickelhaupt An Interface for the Introduction of Air and Moisture Sensltive Compounds into a Magnetic Sector Mass Spectrometer
J. P. Leal, N. Marques, A. Pires de Matos, A. M. Galvao, M. J. Calhorda, and J. A. Martinho Simoes Uranium-Ligand Bond Dissociation Enthalpies
N. Papadopoulos, C. Hasiotis, G. Kokkinidis, and G. Papanastasiou Determination of Kinetic Parameters of an Homogeneous Chemical Reaction Following an Electrochemical Reaction, Using 3D Electrochemistry
J. S. Chickos, D. G. Hesse, and J. F. Liebman Estimation of the Heat Capacities of Solid and Liquid Organic Compounds
L. S. Sunderlin, D. Wang, and R. R. Squires Metal Carbonyl Anion Bond Strengths
M. Tilset and A. Pedersen Chemical and Electrochemical Oxidation of CpCo(PPh3)Me2
B. Salih and N. Balcioglu Energetics of Mass Spectral Isomerization of 1,5-cyclodecadiene
J. Catalan and J. C. del Valle Experimental Acidity of Carbazole
S. T. Kapellos, A. Mavridis, and J. F. Harrison Electrostatic, High Spin Bonding in MNH~ (M=Sc, Ti, V, Cr. and Mn)
J. Mar9alo and A. Pire3 de Matoso D(XnM-L)ID(H-L) and ~Hf(XnML)/~Hf(HL) Correlations in Organolanthanide. Actinide, and Early Transition Metal Compounds
D. Clemmer and P Armentrout + + +
Understanding M -NH2, M -OH. and M -NO Bond Energies: Covalent and Dative Interactions
M. Azzaro, S. Breton, M. Decouzon, S. Geribal~i + FT-[CR Study of Gas-Phase Reactions of Sc , Y , and Lu with Silane and Alkoxysilanes
H. J. Arnold, J. P. Fitzgerald, and J. P. Collman Heterometallic Metal-Metal Bonded Dimers
424
A. R. Dias, H. P. Diogo, M. E. Minas da Piedade, J. A. Simoni, and J. A. Martinho Simoes Energetics of Zr-H, Zr-C, Zr-I, and Zr-OR Bonds in the Complexes Zr(Cp)2(Cl)L
P. Dias, A. R. Dias, J. A. Simoni, C. Teixeira, and J. A. Martinho Simoes Photocalorimetry. A Microcalorimetric System for Probing the Energetics of Light-Induced Reactions in Solution
H. Alt, P. Dias, A. R. Dias, R. Santos, and J. A. Martinho Simoes Energetics of Titanium-Phosphorus Bonds in the Complexes Ti(Cp)2(CO)(PR3) (R=Me, Et) and Ti(Cp)2(PMe3)2
T. Burkey New Results on an Old Photochemical Reaction
Oral Presentations
J. S. Chickos, D. G. Hesse, and J. F. Liebman Estimations of Sublimation Enthalpies
G. J. M. Gruter, B. L. M. van Baar, M. Hogenbirk, O. S. Akkerman, and F. Bickelhaupt An Interface for the Introduction of Air and Moisture Sensitive Compounds into a Magnetic Sector Mass Spectrometer
S. T. Kapellos, A. Mavridis, and J. F. Harrison Low Spin Bonding in MNH2 (M=Sc, Ti, V, Cr, and Mn)
C. G. Screttas and M. Micha-Screttas Correlating Spectroscopic Electronegativities with Thermochemical Data
M. Azzaro, S. Breton, M. Decouzon, S. Geribal~i + FT-ICR Study of Gas-Phase Reactions of Sc , Y , and Lu with Silane and Alkoxysilanes
H. J. Arnold, J. P. Fitzgerald, and J. P. Collman Heterometallic Metal-Metal Bonded Dimers
B. Wayland Thermochemistry of Rhodium Dimers
A. S. Miller Acidities of Metal Hydrides
List of Participants
Jorge M. M. Abalroado Departamento de Engenharia Quimica, Instituto Superior Tecnico, 1096 Lisboa Codex, Portugal
Peter B. Armentrout Department of Chemistry, University of Utah, Salt Lake City, Utah 8411, U.S.A.
Hilary J. Arnold Department of Chemistry, Stanford University, Stanford, California 94305, U.S.A.
Murat Azik Department of Chemistry, Hacettepe University, Beytepe Campus, 06532 Ankara, Turkey
Jack L. Beauchamp Noyes Laboratory, California Institute of Technology, Pasadena, California 91125, U.S.A.
Margareta R. A. Blomberg Institute of Theoretical Physics, University of Stockholm, Vanadisvagen, S-11346 Stockholm, Sweden
Sylvie Breton Laboratoire de Chimie Physique Organique, Universite de Nice-Sophia Antipolis, Parc Valrose, 06034 Nice Cedex, France
Theodore J. Burkey Department of Chemistry, Memphis State University, Memphis, Tennessee 38152, U.S.A.
Maria J. Calhorda Centro de Tecnologia Quimica e Biol6gica, Rua da Quinta Grande, 6, Apartado 127, Oeiras, Portugal
Teresa Canada Instituto de Quimica Fisica Rocasolano, CSIC, Calle Serrano 119, E-28006 Madrid, Spain
Alexander S. Carson Department of Physical Chemistry, The University of Leeds, Leeds LS2 9JT, U.K.
James S. Chickos Department of Chemistry, College of Arts and Sciences, University of Missouri-St. Louis, 8001 Natural Bridge Rd., St. Louis, Missouri 63121-4499, U.S.A.
425
David E. Clemmer Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, U.S.A.
Joseph A. Connor Chemical Laboratory, The University, Canterbury, Kent CT2 7NH, U.K.
Alberto Romao Dias Departamento de Engenharia Quimica, Instituto Superior Tecnico, 1096 Lisboa Codex, Portugal
Palmira B. Dias Departamento de Engenharia Quimica, Instituto Superior Tecnico, 1096 Lisboa Codex, Portugal
Herminio P. Diogo Departamento de Engenharia Quimica, Instituto Superior Tecnico, 1096 Lisboa Codex, Portugal
Maria Teresa Leal da Silva Duarte Departamento de Engenharia Quimica, Instituto Superior Tecnico, 1096 Lisboa Codex, Portugal
Ender Erdik Department of Chemistry, Ankara University, Ankara, Turkey
Eduardo Peris Fajarnes Departament de Quimica Inorganica, Universitat de Valencia, Doctor Moliner 50, 46100 Burjassot, Valencia, Spain
Adelino M. Galvao Departamento de Engenharia Quimica, Instituto Superior Tecnico, 1096 Lisboa Codex, Portugal
Ayten G09men Department of Chemistry, Istanbul Technical University, I.T.O. Fen-Ed. Fak. Kimya Bal., Maslak, 80626 Instanbul, Turkey
Jorge M. Gon9alves Departamento de Quimica, Faculdade de Ciencias da Universidade do Porto, Pra9a Gomes Teixeira, 4000 Porto, Portugal
Gert-Jan Gruter Scheikundig Laboratorium, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
William D. Jones Department of Chemistry, University of Rochester, Rochester, New York 14627, U.S.A.
George Kalatzis Inorganic Chemistry Laboratory, Department of Chemistry, University of Athens, Panepistimiopolis, Kouponia, 157 01 Athens, Greece
S. T. Kapellos Physical Chemistry Laboratory, Department of Chemistry, University of Athens, Panepistimiopolis, Kouponia, 157 71 Athens, Greece
Onel Koklli Department of Chemistry, Istanbul Technical University, Fen-Ed. Fak. Kimya Bal., Maslak, 80626 Instanbul, Turkey
Juan C. del Valle Lazaro Departamento de Qui~ica Fisica Aplicada, C II. 203, Universidad Autonoma de Madrid, E-28049 Madrid, Spain
Joao Paulo Leal Departamento de Quimica, Laborat6rio Nacional de Engenharia e Tecnologia Industrial, 2686 Sacavem Codex, Portugal
Joaquim Mar~alo Departamento de Quimica, Laborat6rio Nacional de Engenharia e Tecnologia Industrial, 2686 Sacavem Codex, Portugal
Tobin J. Marks Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60201, U.S.A.
Ant6nio Pires de Matos Departamento de Quimica, Laborat6rio Nacional de Engenharia e Tecnologia Industrial, 2686 Sacavem Codex, Portugal
M. Agostinha R. Matos Departamento de Quimica, Faculdade de Ci~ncias da Universidade do Porto, Pra~a Gomes Teixeira, 4000 Porto, Portugal
Amy E. Stevens Miller PL/LID, 1102F Greiner St .. Hanscom AFB, MA 01731-5000, U.S.A.
Manuel Joao Monte Departamento de Quimica, Faculdade de Ci~ncias da Universidade do Porto, Pra~a Gomes Teixeira, 4000 Porto, Portugal
Peter Mulder Center for Chemistry and the Environment, Gorlaeus Laboratories, Leiden University, 2300 RA Leiden, The Netherlands
Helena I. Seguro Nogueira
427
Departamento de Quimica, Universidade de Aveiro, 3800 Aveir'o, Portugal
Rafael Notario Instituto de Quimica Fisica Rocasolano, CSIC, Calle Serrano 119, E-28006 Madrid, Spain
Nikos Papadopoulos Laboratory of Physical Chemistry, Department of Chemistry, University of Thessaloniki, Thessaloniki 54006, Greece
428
Astrid Pedersen Department of Chemistry, University of Oslo, P. O. Box 1033, Blindern, N-0315 Oslo 3, Norway
Maria Angeles Ubeda Picot Departament de Quimica Inorganica, Universitat de Valencia, Doctor Moliner 50, 46100 Burjassot, Valencia, Spain
Manuel E. Minas da Piedade Departamento de Engenharia Quimica, Instituto Superior Tecnico, 1096 Lisboa Codex, Portugal
Geoffrey Pilcher Department of Chemistry, University of Manchester, Manchester M13 9PL, U.K.
David E. Richardson Department of Chemistry, University of Florida, Gainesville, Florida 32611, U.S.A.
Bekir Salih Department of Chemistry, Faculty of Engineering, Hacettepe University, Beytepe Campus, 06532 Ankara, Turkey
Luis M. N. B. F. Santos Departamento de Quimica, Faculdade de Ciencias da Universidade do Porto, Pra9a Gomes Teixeira, 4000 Porto, Portugal
Rui M. Borges dos Santos Departamento de Engenharia Quimica, Instituto Superior Tecnico, 1096 Lisboa Codex, Portugal
C. G. Screttas National Hellenic Research Foundation, 48 Vassileos Constantinov Av., Athens 116 35, Greece
Manuel A. V. Ribeiro da Silva Departamento de Quimica, Faculdade de Ciencias da Universidade do Porto, Pra9a Gomes Teixeira, 4000 Porto, Portugal
Maria das Dores Ribeiro da Silva Departamento de Quimica, Faculdade de Ciencias da Universidade do Porto, Pra9a Gomes Teixeira, 4000 Porto, Portugal
Jose A. Martinho Simoes Departamento de Engenharia Quimica, Instituto Superior Tecnico, 1096 Lisboa Codex, Portugal
Jose de Alencar Simoni Instituto de Quimica, Universidade Estadual de Campinas, 13081 Campinas, S. Paulo, Brazil
Henry A. Skinner Department of Chemistry, University of Manchester, Manchester M13 9PL, U.K.
Robert R. Squires Department of Chemistry, Purdue University, West Lafayette, Indiana 47906, U.S.A.
Lee S. Sunderlin Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, U.S.A.
Clementina Teixeira Departamento de Engenharia Quimica, Instituto Superior Tecnico, 1096 Lisboa Codex, Portugal
Mats Tilset Department of Chemistry, University of Oslo, P. O. Box 1033, Blindern, N-0315 Oslo 3, Norway
Tito da Silva Trindade
429
Departamento de Quimica, Universidade de Aveiro, 3800 Aveiro, Portugal
Chris Tsiamis Department of General and Inorganic Chemistry, Aristotelian University, Thessaloniki 54008, Greece
Canan Vnaleroglu Department of Chemistry, Hacettepe University, Beytepe Campus, 06532 Ankara, Turkey
Luis Filipe Coelho Veiros Departamento de Engenharia Quimica, Instituto Superior Tecnico, 1096 Lisboa Codex, Portugal
Robin Walsh Department of Chemistry, University of Reading, Whiteknights, P.O. Box 224, Reading RG6 2AD, U.K.
Bradford B. Wayland Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, U.S.A.
Danial D. M. Wayner Division of Chemistry, National Research Council, 100 Sussex Drive, Ottawa, Ontario KIA OR6, Canada
Tom Ziegler Department of Chemistry, University of Calgary, Calgary, Alberta T2N 1N4, Canada
Subject Index
Ab initio 299-301, 324, 329, 331, 357, 358, 362, 363, 365-377, 387-418
Bond enthalpy (see also Bond dissociation enthalpy) bond length 3, 6, 7, 189, 191, 204, 205 bond order 189, 333, 337 bond strength 200 contr-ibution (see Bond dissociation enthalpy) dative bonds 337-339, 341, 342 density functional theory 363-367 intrinsic 134, 282, 299, 329-333, 337, 338 polarizability effect 299, 331, 333, 337, 349. 350 potential energy surface 343, 344 promotion energy 282, 283, 299, 327, 329-333, 335-339, 341, 346,
Bond strength (see Bond dissociation enthalpy and Bond enthalpy) Bondi method 160 Born solvation model 245, 264, 265 Bracketing method 236, 241, 254-258, 260
Density functional theory 218, 357-381 bond energies 363-367 conformational analysis 369 description of the method 358-363 electron affinity 373-375 excitation energy 370-372 ionization energy 372-373 molecular force fields 375-377 molecular structures 367-369 potential energy surfaces 369 reaction profiles 377-381
Electron attachment (see Electron affinity) Electron correlation (see also Density functional theory) 387, 389,
418 Electron transfer equilibrium 235-241, 244-246, 248, 249 Electron transfer kinetics 236, 238, 239, 249 Electronegativity 37, 172, 182, 183, 217-223 Electronic chemical potential 217, 218 Electronic factors (see also Bond dissociation enthalpy) 369 Electronic parameter (xl 210 Enthalpy of fusion 159-161, 166, 167
chiral molecules 161 Enthalpy of sublimation 131, 136-144, 159-161, 167, 168 Enthalpy of vaporization 131, 136, 159, 160, 167, 168 Entropy of fusion 161-166
group contributions 161-166 Entropy of reaction 40, 70-72, 173, 181, 236, 239, 249 Equilibrium method 171, 173, 174 Equilibrium studies in solution 53-63, 69-73
Estimation methods (see also Correlation) 159-168, 197-228 enthalpies of fusion 159-161, 166, 167 enthalpies of sublimation 159-161, 167, 168 enthalpies of formation 220-227 enthalpies of vaporization 159, 160, 167, 168
Excited state chromatography 290 Extended HUckel MO method 200, 201
comparison between C-H and C-C activation 392-394 effect of different metals 395-406 effect of the oxidation state of the metal 401-406 ligand effects 406-409 second row transition metals 395-406 ~-bond metathesis 409-412 thermodynamic and kinetic selectivity 55
Photomodulation voltammetry 97-99 pKa 96, 121-125, 210, 212-215, 258, 263 Platinum compounds 215, 227, 228, 302, 303 Polarization effects 247 Polycyclic aromatic coordination 55-63 Polymerization of group 14 hydrides 46, 47 Potential energy surface (see also Density functional theory and Bond
Silver compounds 294, 302 Solvation 69, 79-92, 100-102, 200, 233, 245-247, 250, 258, 263-266 Solvent cage 88, 89 Spin forbidden process (see also Bond Enthalpy and Spin states)
343-345 Spin saturation transfer 55 Spin states 343-345, 398, 400, 401, 407-409, 414, 416 Steric factors (see also Bond dissociation enthalpy) 132, 134,
154-156, 369 Strain energy (see Steric factors and Bond dissociation enthalpy) Stretching frequency 206-209 Surface ionization 290