DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals
محورهای موضوعی : Journal of Physical & Theoretical ChemistryKazem Mahanpoor 1 , Majid Saghi 2 , Mohammad Hosein Bigtan 3
1 - Department of chemistry, Arak Branch, Islamic Azad University, Arak, Iran
2 - Department of chemistry, Arak Branch, Islamic Azad University, Arak, Iran
3 - Department of chemistry, Arak Branch, Islamic Azad University, Arak, Iran
کلید واژه: DFT, HF, Enaminone, Complex, Hydrogen bonding,
چکیده مقاله :
Enaminones are those structures made up three various functional groups including carbonyl, alkeneand amine groups which arelocated along with each other in a conjugate fashion. These compoundsare of much attention due to special characteristics and numerous applications. In the paper, sixvarious enaminone structures were theoretically optimized and after concluding, were compared withequivalent experimental results. These enaminone structures have been studied for substituent effecton hydrogen bond, method and basic set effects on the geometrical parameters, vibrationalfrequencies, stability, complex forming, NBO computation and etc. Drawing molecular structures andcomputer calculations were performed with Gauss view (5.0) and Gaussian (09) softwarerespectively. The utilized methods in the paper were the HF and DFT and of DFT methods of basicfunctions 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 havebeen utilized which have been applied as proportional to molecular structure and desirable purpose.Generally the results of computer calculations and comparing them with experimental equivalentsindicate that theoretical procedures could well be helpful and effective in enaminone studies and offerreasonable and well results.
