NDLI: Spectroscopy studies, crystal structure and DFT calculations of 4-4{E-[(2-Fluorophenyl)imino]methyl}-2-methoxyphenol

Content Provider	Springer Nature Link
Author	Alaşalvar, Can Soylu, Mustafa Serkan Hayvali, Zeliha Ünver, Hüseyin
Copyright Year	2015
Abstract	The title compound 4{E-[(2-fluorophenyl)imino]methyl}-2-methoxyphenol has been synthesized and characterized by using FTIR, $^{1}$H and $^{13}$C NMR spectroscopic, and X-ray crystallographic techniques experimentally and using B3LYP/6-31G (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$^{3}$. The molecular geometry, vibration frequencies, and gauge including atomic orbital (GIAO) $^{1}$H and $^{13}$C chemical shift values of the title compound in the ground state have been calculated using the density functional (B3LYP) with the 6–31G (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/6-31G (d, p) level of theory.
Starting Page	73
Ending Page	83
Page Count	11
File Format	PDF
ISSN	0030400X
Journal	Optics and Spectroscopy
Volume Number	118
Issue Number	1
e-ISSN	15626911
Language	English
Publisher	Pleiades Publishing
Publisher Date	2015-01-23
Publisher Place	Moscow
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Optics, Optoelectronics, Plasmonics and Optical Devices
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics Electronic, Optical and Magnetic Materials

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