Spectroscopy studies, crystal structure and DFT calculations of 4-4{E-[(2-Fluorophenyl)imino]methyl}-2-methoxyphenol
作者： Can Alaşalvar , Mustafa Serkan Soylu , Zeliha Hayvali , Hüseyin Ünver
DOI: 10.1134/S0030400X15010087
关键词: Basis set 、 Intramolecular force 、 Spectroscopy 、 Materials science 、 Hydrogen bond 、 Crystal structure 、 Intermolecular force 、 Crystallography 、 Ground state 、 Molecular geometry
摘要: The title compound 4{E-[(2-fluorophenyl)imino]methyl}-2-methoxyphenol has been synthesized and characterized by using FTIR, 1H 13C NMR spectroscopic, X-ray crystallographic techniques experimentally B3LYP/6-31G (d, p) method theoretically. structure of the is stabilized four intermolecular non-classical hydrogen bonds an intramolecular interaction. As a result all interaction, that give rise to 2D network structures on (100) plane. crystal packing shows tubular channel running parallel c axis. solvent accessible void occupies volume 77.9 A3. molecular geometry, vibration frequencies, gauge including atomic orbital (GIAO) chemical shift values in ground state have calculated density functional (B3LYP) with 6–31G basis set. results show optimized geometry parameters, theoretical good agreement experimental values. In addition, HOMO-LUMO energy gap, electrostatic potential map, thermodynamic properties for were performed at level theory.
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