DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals

Document Type : Research Paper

Authors

Department of chemistry, Arak Branch, Islamic Azad University, Arak, Iran

Abstract

Enaminones are those structures made up three various functional groups including carbonyl, alkene
and amine groups which arelocated along with each other in a conjugate fashion. These compounds
are of much attention due to special characteristics and numerous applications. In the paper, six
various enaminone structures were theoretically optimized and after concluding, were compared with
equivalent experimental results. These enaminone structures have been studied for substituent effect
on hydrogen bond, method and basic set effects on the geometrical parameters, vibrational
frequencies, stability, complex forming, NBO computation and etc. Drawing molecular structures and
computer calculations were performed with Gauss view (5.0) and Gaussian (09) software
respectively. The utilized methods in the paper were the HF and DFT and of DFT methods of basic
functions BLYP, B3LYP, B3P86, B3PW91, SVWN, BVWN and BPV86. Also Basis sets of 6-311G,
6-311G*, 6-311G**, 6-311+G*, 6-311+G**, 6-311++G* 6-311++G**, LANL2DZ and SDD have
been utilized which have been applied as proportional to molecular structure and desirable purpose.
Generally the results of computer calculations and comparing them with experimental equivalents
indicate that theoretical procedures could well be helpful and effective in enaminone studies and offer
reasonable and well results.

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