1. Spectroscopy studies, crystal structure and DFT calculations of 4-4{E-[(2-Fluorophenyl)imino]methyl}-2-methoxyphenol.
- Author
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Alaşalvar, Can, Soylu, Mustafa, Hayvali, Zeliha, and Ünver, Hüseyin
- Subjects
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CRYSTAL structure , *DENSITY functional theory , *GUAIACOL , *HYDROGEN bonding , *SOLVENTS - Abstract
The title compound 4{E-[(2-fluorophenyl)imino]methyl}-2-methoxyphenol has been synthesized and characterized by using FTIR, H and C NMR spectroscopic, and X-ray crystallographic techniques experimentally and using B3LYP/6-31 G ( d, p) method theoretically. The structure of the compound is stabilized by four intermolecular non-classical hydrogen bonds and an intramolecular interaction. As a result of all intermolecular interaction, non-classical hydrogen bonds that give rise to 2D network structures on the (100) plane. The crystal packing shows a tubular channel running parallel to the c axis. The solvent accessible void occupies a volume of 77.9 Å. The molecular geometry, vibration frequencies, and gauge including atomic orbital (GIAO) H and C chemical shift values of the title compound in the ground state have been calculated using the density functional (B3LYP) with the 6-31 G ( d, p) basis set. The calculated results show that the optimized geometry parameters, the theoretical vibration frequencies, and chemical shift values show good agreement with experimental values. In addition, HOMO-LUMO energy gap, molecular electrostatic potential map, thermodynamic properties for the compound were performed at B3LYP/6-31 G ( d, p) level of theory. [ABSTRACT FROM AUTHOR]
- Published
- 2015
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