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Spectral and conformational studies on 3-pyridinealdazine by DFT approach.
- Source :
-
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2015 Mar 05; Vol. 138, pp. 660-6. Date of Electronic Publication: 2014 Dec 08. - Publication Year :
- 2015
-
Abstract
- 3-Pyridinealdazine was synthesized and characterized by FT-IR, (1)H, (13)C NMR and mass spectroscopy. The conformations of azine was determined theoretically besides selected geometrical parameters, HOMO-LUMO energies, polarizability, hyperpolarizability, natural bond orbital (NBO), atomic charges, Mulliken charges and atom in molecule (AIM) analysis were also calculated. The optimized geometry of the symmetrical azine, HOMO-LUMO and molecular electrostatic potential (MEP) surface were also evaluated using B3LYP/6-31G(d,p) basis set. (13)C NMR data were also computed using Gaussian-03 package and compared with the observed values according to density functional theory (DFT) method and analyzed.<br /> (Copyright © 2014 Elsevier B.V. All rights reserved.)
- Subjects :
- Carbon-13 Magnetic Resonance Spectroscopy
Hydrazines chemical synthesis
Mass Spectrometry
Nonlinear Dynamics
Optical Phenomena
Proton Magnetic Resonance Spectroscopy
Pyridines chemical synthesis
Spectrophotometry, Infrared
Static Electricity
Thermodynamics
Hydrazines chemistry
Models, Molecular
Molecular Conformation
Pyridines chemistry
Quantum Theory
Subjects
Details
- Language :
- English
- ISSN :
- 1873-3557
- Volume :
- 138
- Database :
- MEDLINE
- Journal :
- Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
- Publication Type :
- Academic Journal
- Accession number :
- 25541405
- Full Text :
- https://doi.org/10.1016/j.saa.2014.12.006