Research Project entitled “Microwave-Assisted Synthesis of Heterocyclic compounds (especially Coumarin and Quinazolines Derivatives) and their theoretical studies” Submitted To University Grants Commission Western Regional Office Ganeshkhind, Pune - 411007 By PawarThansingBhavsing L.V.H.College, Panchavati, Nashik And ArunBalkeshSawant M.S. G. College Malegaon camp, Nashik (2012-2013)& (2013-2014)
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Research Project entitled
“Microwave-Assisted Synthesis of Heterocyclic
compounds (especially Coumarin and Quinazolines
Derivatives) and their theoretical studies”
Submitted To
University Grants Commission
Western Regional Office
Ganeshkhind, Pune - 411007
By
PawarThansingBhavsing
L.V.H.College, Panchavati, Nashik
And
ArunBalkeshSawant
M.S. G. College Malegaon camp, Nashik
(2012-2013)& (2013-2014)
Chapter-1
Introduction
Carbonyl group is a part of several biologically important molecules such
as proteins, lipids andhormones. Carbonyl carbon is joined to other three
atoms by sigma bonds, since these bonds utilize sp2 orbitals they lie in plane,
and are 120oapart. The remaining p orbital of oxygen to form a Pi bond, carbon
and oxygen are thus joined by double bond. The electrons of the carbonyl
double bond hold together atoms of quite different electronegativity, and hence
the electrons are not equally shared, in particular the pi electron cloud is pulled
strongly toward the more electronegative atom, oxygen.
The carbonyl carbon becomes more reactive towards the electron deficient
center. This group can interact with basic group like –OH/NH2 to form a
complex and influence the properties of such compounds.
The microwave assisted organic synthesis is becoming very popular in
recent years owing to its merits over conventional synthesis. There are several
methods available for heterocyclic compound synthesis such as coumarin
derivatives, quinazolines derivatives etc. which are known to possess diverse
biological activity.
A Goal of organic synthesis is the discovery environmentally friendly
reactions, where a minimum of waste is produced and reactions have high atom
economy. The applications of microwave (MW) irradiation in organic synthesis
have been the force of considerable attention in recent years and are becoming
increasingly popular technology. Therefore, the present work has been
undertaken.
Computational Details:
The modern method of computational chemistry can provide valuable
insight to experimentalists to explain the results, suggest novel interpretations
and support or disprove hypothesis.
In recent years, experimental results have been frequently supported with
theoretical calculations which have proved quite helpful in explaining the
comparative reactivities and many other properties of the organic
molecules/complexes. Extensive calculations are carried out to determine the
optimized geometries, electronic structure and thermochemical data.PM6 being
the more refined and expected to give the molecular parameters to a level of
better accuracy.
The advent of density functional theory (DFT) has providedan alternative
means of including electron correlation in the study of the vibrational
frequencies of moderately large molecules of DFT functionals that are
available today, perhaps the most prominent are B-LYP andB3-LYP. B-LYP
uses a combination of the Becke exchange functional) coupled with the
correlational functional of Lee,Yang, and Parr (LYP), while the hybrid B3-