title: Experimental and theoretical studies of (E)-2-(2-hydroxystyryl)-6-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1,2,4-triazin-3(2H)-one.
abstract: Crystal structure of the title compound, C26H21N3O5, has been synthesized and characterized by FT-IR, (1)H NMR, (13)C 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 Å for bond length and angle. The calculated vibrational frequencies are also in good agreement with the experimental results. The (1)H and (13)C 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.
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139 Samsun, Turkey. Electronic address: uceylan@omu.edu.tr.
authors.forename: Ümit
authors.initials: Ü
authors.lastname: Ceylan
authors.affiliation: Department of Food Technology, Akçakoca Vocational School, University of Düzce, 81650 Akçakoca, Düzce, Turkey.
authors.forename: Mehmet Emin
authors.initials: ME
authors.lastname: Hacıyusufoğlu
authors.affiliation: Department of Chemistry, Faculty of Arts and Sciences, Gaziantep University, 27310 Gaziantep, Turkey.
authors.forename: Mehmet
authors.initials: M
authors.lastname: Sönmez
authors.affiliation: Central Laboratory, Osmanbey Campus, Harran University, 63190 Şanlıurfa, Turkey; Department of Physics, Faculty of Arts and Science, Osmanbey Campus, Harran University, 63190 Şanlıurfa, Turkey.
authors.forename: Şerife Pınar
authors.initials: ŞP
authors.lastname: Yalçın
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139 Samsun, Turkey.
authors.forename: Namık
authors.initials: N
authors.lastname: Özdemir
mesh_terms: D066241:Carbon-13 Magnetic Resonance Spectroscopy; D018360:Crystallography, X-Ray; D004583:Electrons; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D066244:Proton Magnetic Resonance Spectroscopy; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity; D013816:Thermodynamics; D014227:Triazines / Q000737:chemistry*; D014732:Vibration
chemical_list: D014227:Triazines
keywords: Density functional theory; Hartree–Fock; Quantum chemical calculations; X-ray diffraction