The spectroscopic (FT-IR, UV-vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.139, ss.539-548, 2015 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 139
- Basım Tarihi: 2015
- Doi Numarası: 10.1016/j.saa.2014.11.078
- Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.539-548
- Anahtar Kelimeler: Natural bond orbital analysis (NBO), Natural population analysis (NPA), Fukui function analysis, Nonlinear optical properties (NLO), Mulliken electronegativity, MOLECULAR-ORBITAL METHODS, AB-INITIO CALCULATION, VIBRATIONAL-SPECTRA, SCHIFF-BASES, RAMAN-SPECTRA, HARTREE-FOCK, SOLID-STATE, HYPERPOLARIZABILITY, ABSORPTION, LUMO
- Ondokuz Mayıs Üniversitesi Adresli: Evet
Özet
A new o-hydroxy Schiff base, (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile was isolated and investigated by experimental and theoretical methodologies. The solid state molecular structure was determined by X-ray diffraction method. The vibrational spectral analysis was carried out by using FT-IR spectroscopy in the range of 4000-400 cm(-1). Theoretical calculations were performed by density functional theory (DFT) method using 6-31G(d,p) basis set. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The UV-vis spectrum of the compound was recorded in the region 200-800 nm in several solvents and electronic properties such as excitation energies, and wavelengths were calculated by TD-DFT/B3LYP method. The most prominent transitions were corresponds to pi -> pi*.