Title : ( Molecular structure, spectroscopic investigations and computational study on the potential molecular switch of (E)-1-(4-(2- hydroxybenzylideneamino)phenyl)ethanone )
Authors: Ayoub Kanaania , Davood Ajloo , Hamzeh Kiyani , Hasan Ghasemian , Mohamad Vakili , Mina Feizabadi ,
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Abstract
This paper presents a combined experimental and theoretical study on an ortho-hydroxy Schiff base compound, (E)-1-(4-(2-hydroxybenzylideneamino)phenyl)ethanone. The spectroscopic and electrochemical properties of the compound were determined using IR, UV–vis and 1H, 13C NMR as well as cyclic voltammetry techniques. The hydrogen bond strength was studied using the spectroscopic results, geometry calculations, topological and NBO analysis. The results showed that the predicted nonlinear optical (NLO) properties of the title compound are much greater than those of urea. Thermodynamic properties in the range from 100 to 505 K were obtained. Furthermore, molecular electrostatic potential, Fukui functions, thermodynamic, frontier molecular orbital analysis, reactivity descriptors and NLO properties were found and discussed. Theoretical results show that the conductance of the two tautomers varies seriously, which offers that this molecule has potential usage as a molecular device.
Keywords
Schiff base; tautomerism; molecular switch; spectroscopic investigation
@article{paperid:1056420,
author = {Ayoub Kanaania and Davood Ajloo and Hamzeh Kiyani and Hasan Ghasemian and Vakili, Mohamad and Mina Feizabadi},
title = {Molecular structure, spectroscopic investigations and computational study on the potential molecular switch of (E)-1-(4-(2- hydroxybenzylideneamino)phenyl)ethanone},
journal = {Molecular Physics},
year = {2016},
volume = {114},
number = {13},
month = {September},
issn = {0026-8976},
pages = {2081--2097},
numpages = {16},
keywords = {Schiff base; tautomerism; molecular switch; spectroscopic investigation},
}
%0 Journal Article
%T Molecular structure, spectroscopic investigations and computational study on the potential molecular switch of (E)-1-(4-(2- hydroxybenzylideneamino)phenyl)ethanone
%A Ayoub Kanaania
%A Davood Ajloo
%A Hamzeh Kiyani
%A Hasan Ghasemian
%A Vakili, Mohamad
%A Mina Feizabadi
%J Molecular Physics
%@ 0026-8976
%D 2016
