Publication
Title
FT-IR, FT-Raman and quantum chemical calculations of (E)-N-carbamimidoyl-4-((3,4-dimethoxybenzylidene) amino) benzenesulfonamide
Author
Abstract
FT-IR and FT-Raman spectra of (E)-N-carbamimidoyl-4-((3,4-dimethoxybenzylidene) amino) benzenesulfonamide were recorded and analyzed. The vibrational wavenumbers were computed using HF/6-31G*, B3PW91/6-31G* and B3LYP/6-31G* basis. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained experimentally. The results indicate that the B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and structural parameters. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The geometrical parameters of the title compound are in agreement with that of similar derivatives.
Language
English
Source (journal)
Spectrochimica acta: part A: molecular and biomolecular spectroscopy. - Oxford
Publication
Oxford : 2011
ISSN
1386-1425
Volume/pages
84:1(2011), p. 156-163
ISI
000297450400020
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 20.02.2012
Last edited 14.06.2017
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