FT-IR, FT-Raman spectroscopy and computational study of N-carbamimidoyl-4-{[(E)-((2-hydroxyphenyl)methylidene]amino) benzenesulfonamide

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

FT-IR, FT-Raman spectroscopy and computational study of N-carbamimidoyl-4-{[(E)-((2-hydroxyphenyl)methylidene]amino) benzenesulfonamide

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

FT-IR, FT-Raman spectroscopy and computational study of N-carbamimidoyl-4-{[(E)-((2-hydroxyphenyl)methylidene]amino) benzenesulfonamide

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

JOURNAL OF MOLECULAR STRUCTURE

ISSN

0022-2860

e-ISSN

—

Svazek periodika

992

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

77-83

Kód UT WoS článku

000289965000012

EID výsledku v databázi Scopus

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