Synthesis, molecular structure, photoluminescence, multiple interaction, chemical reactivity and first hyperpolarizability analysis of ethyl 2-cyano-3-{5-(4-methylbenzenesulfonyl)-hydrazonomethyl]-1H-pyrrol-2-yl}-acrylate: Experimental and quantum chemical approaches

被引：13

作者：

Singh, R. N. ^{[1
]}

Rawat, Poonam ^{[1
]}

Kumar, Amit ^{[1
]}

机构：

[1] Univ Lucknow, Dept Chem, Lucknow 226007, Uttar Pradesh, India

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2014年 / 1061卷

关键词：

Photoluminescence; TD-DFT analysis; Multiple interactions; QTAIM analysis; ESP map; First hyperpolarizability; TOSYLHYDRAZONE;

D O I：

10.1016/j.molstruc.2013.12.080

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A detailed spectroscopic, molecular structure, photoluminescence, multiple interaction, chemical reactivity and first hyperpolarizability analysis of a newly synthesized ethyl 2-cyano-3-{5-[(4-methylbenzenesulfonyl}-hydrazonomethyl]-1H-pyrrol-2-yl)-acrylate (ECMHPA) has been carried out. TD-DFT is used to find various electronic excitations and their nature within molecule. The emission spectra show photoluminescence behavior of title molecule in yellow region. The red shift in both the proton donor (pyrrole N-H) and proton acceptor (S=O) group designates the presence of intermolecular hydrogen bonding N1-H2...O49 and N46-H47...O4. The binding energy of dimer formation has been calculated to be 12.12 kcal/mol after basis set superposition error (BSSE) correction. The global electrophilicity index (omega = 5.44 eV) shows that ECMHPA is a strong electrophile. First hyperpolarizability (beta(0)) of ECMHPA has been computed to evaluate non-linear optical (NLO) response of the investigated molecule. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：140 / 149

页数：10

共 35 条

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