Theoretical Investigation of N-Methyl-N'-(4-nitrobenzylidene) pyrazine-2-carbohydrazide: Conformational Study, NBO Analysis, Molecular Structure and NMR Spectra

• Authors: N. Günay , Ö. Tamer , D. Kuzalic , D. Avcı , Y. Atalay
• Languages of publication: EN

Abstracts

EN

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 ^{1}H and ^{13}C 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.

Keywords

EN

31.15.A-; 31.15.ae; 31.15.E-; 33.25.+k; 31.50.Bc

Discipline

• 31.15.ae: Electronic structure and bonding characteristics
• 31.15.E-: Density-functional theory
• 31.15.A-: Ab initiocalculations
• 31.50.Bc: Potential energy surfaces for ground electronic states
• 33.25.+k: Nuclear resonance and relaxation(see also 76.60.-k Nuclear magnetic resonance and relaxation in condensed matter; 82.56.-b Nuclear magnetic resonance in physical chemistry and chemical physics; 87.80.Lg Magnetic and paramagnetic resonance in biological physics)

• Journal: Acta Physica Polonica A
• Year: 2015
• Volume: 127
• Issue: 3
• Pages: 701-710

Dates

published

2015-03

received

2014-04-17

(unknown)

2015-01-23

Contributors

author

N. Günay

• Beykent University, Department of Health Programmes, Opticianry Programme, İstanbul, Turkey

author

Ö. Tamer

• Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187, Sakarya, Turkey

author

D. Kuzalic

• Beykent University,Faculty of Enginering, Department of Chemical Enginering, İstanbul, Turkey

author

D. Avcı

• Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187, Sakarya, Turkey

author

Y. Atalay

• Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187, Sakarya, Turkey

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Identifiers

DOI

10.12693/APhysPolA.127.701