FT-IR, FT-Raman spectroscopy and computational study of N-carbamimidoyl-4-{[(E)-((2-hydroxyphenyl)methylidene]amino) benzenesulfonamide
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F11%3A00052808" target="_blank" >RIV/00216224:14310/11:00052808 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.molstruc.2011.02.047" target="_blank" >http://dx.doi.org/10.1016/j.molstruc.2011.02.047</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molstruc.2011.02.047" target="_blank" >10.1016/j.molstruc.2011.02.047</a>
Alternative languages
Result language
angličtina
Original language name
FT-IR, FT-Raman spectroscopy and computational study of N-carbamimidoyl-4-{[(E)-((2-hydroxyphenyl)methylidene]amino) benzenesulfonamide
Original language description
The infrared and Raman spectra of N-carbamimidoyl-4-((2-hydroxybenzylidene) amino) benzenesulfonamide have been recorded and analyzed. Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian 03 set of quantum chemistrycodes. Calculations were performed at the DFT (B3LYP) and MP2(SDD) levels of theory. The calculated wavenumbers (MP2) agree well with the observed wavenumbers. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands found in infrared and Raman spectra of the studied molecule. The red-shift of the N-H stretching band in the infrared spectrum from the computed wavenumber indicates the weakening of the N-H bond. The N-H stretching bands has split into a doublet, 3453, 3427 and 3355, 3225 cm(-1) in the IR spectrum owing to the Davydov coupling between neighboring units. The geometrical parameters of the title compound are in agreement with the reported similar derivatives.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
JOURNAL OF MOLECULAR STRUCTURE
ISSN
0022-2860
e-ISSN
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Volume of the periodical
992
Issue of the periodical within the volume
1
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
77-83
UT code for WoS article
000289965000012
EID of the result in the Scopus database
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