Experimental and theoretical studies of (E)-2-(2-hydroxystyryl)-6-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1,2,4-triazin-3(2H)-one

Ceylan, Umit; Haciyusufoglu, Mehmet; SÖNMEZ, MEHMET; YALÇIN, ŞERİFE; Özdemir, Namık

doi:10.1016/j.saa.2015.01.056

Experimental and theoretical studies of (E)-2-(2-hydroxystyryl)-6-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1,2,4-triazin-3(2H)-one

Atıf İçin Kopyala

Ceylan U., Haciyusufoglu M. E., SÖNMEZ M., YALÇIN Ş., Özdemir N.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.141, ss.307-315, 2015 (SCI-Expanded)

Yayın Türü: Makale / Derleme
Cilt numarası: 141
Basım Tarihi: 2015
Doi Numarası: 10.1016/j.saa.2015.01.056
Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.307-315
Anahtar Kelimeler: X-ray diffraction, Hartree-Fock, Density functional theory, Quantum chemical calculations, DENSITY-FUNCTIONAL THEORY, MOLECULAR-STRUCTURE, FT-IR, HARTREE-FOCK, X-RAY, VIBRATIONAL-SPECTRA, DFT, COMPLEXES, ACID, NMR
Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

Crystal structure of the title compound, C26H21N3O5, has been synthesized and characterized by Fr-IR, H-1 NMR, C-13 NMR and X-ray single crystal determination. The molecular geometry was also calculated by using Gaussian 03 software and structure was optimized by using HF and DFT/B3LYP method with the 6-31G(d) basis sets in ground state. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters agree with the theoretically obtained values. It was seen that R-2 value changes from 0.015 to 0.021 angstrom for bond length and angle. The calculated vibrational frequencies are also in good agreement with the experimental results. The H-1 and C-13 NMR chemical shifts values of (E)-2-(2-hydroxystyryl)-6-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1,2,4-triazin-3(2H)-one molecule have been calculated by the GIAO method. Besides, molecular electrostatic potential maps (MEP), Mulliken charges and Nonlinear Optical effects (NLO) analysis of the compound have been calculated by the HF and B3LYP/6-31G(d) methods. (C) 2015 Elsevier B.V. All rights reserved.