Theoretical Investigation of N-Methyl-N'-(4-nitrobenzylidene) pyrazine-2-carbohydrazide: Conformational Study, NBO Analysis, Molecular Structure and NMR Spectra
N. Günay a, Ö. Tamer b, D. Kuzalic c, D. Avcı b and Y. Atalayb
aBeykent University, Department of Health Programmes, Opticianry Programme, İstanbul, Turkey
bSakarya University, Faculty of Arts and Sciences, Department of Physics, 54187, Sakarya, Turkey
cBeykent University,Faculty of Enginering, Department of Chemical Enginering, İstanbul, Turkey
Received: April 17, 2014; In final form: January 23, 2015
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The crystal structure determination of the methylated pyrazine-2-carbohydrazide derivative, namely N-methyl-N'-(4-nitrobenzylidene)pyrazine-2-carbohydrazide were optimized to obtain its molecular geometric structure and electronic structures at the Hartree-Fock and density functional theory levels (B3LYP) with 6-311G(d,p) and 6-311++G(d,p) basis sets, using Gaussian 09W programme. The 1H and 13C nuclear magnetic resonance chemical shifts of the title molecule were calculated by using the gauge independent atomic orbital, continuous set of gauge transformations and individual gauges for atoms in molecules methods and were also compared with experimental values. The electronic properties high occupied and low unoccupied molecular orbitals energies were calculated and analyzed. Potential energy surface scan, natural population analysis and Mulliken atomic charges were investigated using theoretical calculations. A detailed molecular picture and intermolecular interactions arising from hyperconjugative interactions and charge delocalization of the molecule were analyzed using natural bond orbital analysis.

DOI: 10.12693/APhysPolA.127.701
PACS numbers: 31.15.A-,, 31.15.E-, 33.25.+k, 31.50.Bc