title: Spectral and conformational studies on 3-pyridinealdazine by DFT approach.
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.
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamilnadu, India.
authors.forename: R
authors.initials: R
authors.lastname: Arulmani
authors.affiliation: Department of Chemistry, Achariya College of Engineering Technology, Villianur 605 110, Puducherry, India.
authors.forename: R
authors.initials: R
authors.lastname: Balachander
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamilnadu, India.
authors.forename: P
authors.initials: P
authors.lastname: Vijaya
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamilnadu, India. Electronic address: profkrs15@gmail.com.
authors.forename: K R
authors.initials: KR
authors.lastname: Sankaran
mesh_terms: D066241:Carbon-13 Magnetic Resonance Spectroscopy; D006834:Hydrazines / Q000138:chemical synthesis / Q000737:chemistry*; D013058:Mass Spectrometry; D008958:Models, Molecular; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D055620:Optical Phenomena; D066244:Proton Magnetic Resonance Spectroscopy; D011725:Pyridines / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D006834:Hydrazines; D011725:Pyridines
keywords: 3-Pyridinealdazine; Computational; Conformational; Spectral