Experimental and theoretical studies of (E)-2-(2-hydroxystyryl)-6-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1,2,4-triazin-3(2H)-one
Yükleniyor...
Dosyalar
Tarih
2015
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pergamon-Elsevier Science Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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.
Açıklama
Ozdemir, Namik/0000-0003-3371-9874; ceylan, umit/0000-0003-2888-2378; ceylan, umit/0000-0002-1461-9889
WOS: 000352925500041
PubMed: 25704130
WOS: 000352925500041
PubMed: 25704130
Anahtar Kelimeler
X-ray diffraction, Hartree-Fock, Density functional theory, Quantum chemical calculations
Kaynak
Spectrochimica Acta Part A-Molecular And Biomolecular Spectroscopy
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
141
