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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 chemistry codes. 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. 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 chemistry codes. 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. (en)
Title	FT-IR, FT-Raman spectroscopy and computational study of N-carbamimidoyl-4-{[(E)-((2-hydroxyphenyl)methylidene]amino) benzenesulfonamide FT-IR, FT-Raman spectroscopy and computational study of N-carbamimidoyl-4-{[(E)-((2-hydroxyphenyl)methylidene]amino) benzenesulfonamide (en)
skos:prefLabel	FT-IR, FT-Raman spectroscopy and computational study of N-carbamimidoyl-4-{[(E)-((2-hydroxyphenyl)methylidene]amino) benzenesulfonamide FT-IR, FT-Raman spectroscopy and computational study of N-carbamimidoyl-4-{[(E)-((2-hydroxyphenyl)methylidene]amino) benzenesulfonamide (en)
skos:notation	RIV/00216224:14310/11:00052808!RIV12-MSM-14310___
http://linked.open...avai/predkladatel	Přírodovědecká fakulta
http://linked.open...avai/riv/aktivita	S
http://linked.open...avai/riv/aktivity	S
http://linked.open...iv/cisloPeriodika	1-3
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Pazdera, Pavel
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	200471
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/11:00052808
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	2ND HARMONIC-GENERATION; AB-INITIO CALCULATIONS; SCHIFF-BASE COMPLEXES; CRYSTAL-STRUCTURE; X-RAY; INFRARED-SPECTRA; ACID; ANTIBACTERIAL; SULFONAMIDES; DIFFRACTION (en)
http://linked.open.../riv/klicoveSlovo	ACID 2ND HARMONIC-GENERATION AB-INITIO CALCULATIONS ANTIBACTERIAL CRYSTAL-STRUCTURE DIFFRACTION SCHIFF-BASE COMPLEXES SULFONAMIDES X-RAY INFRARED-SPECTRA
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[82A0367F2A54]
http://linked.open...i/riv/nazevZdroje	JOURNAL OF MOLECULAR STRUCTURE
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	992
http://linked.open...iv/tvurceVysledku	Pazdera, Pavel Babu, N. Chandran, Asha Mary, Y. Sheena Panicker, C. Yohannan Rajendran, B. Varghese, Hema Tresa
http://linked.open...ain/vavai/riv/wos	000289965000012
issn	0022-2860
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.molstruc.2011.02.047
http://localhost/t...ganizacniJednotka	14310
is http://linked.open...avai/riv/vysledek of	FT-IR, FT-Raman spectroscopy and computational study of N-carbamimidoyl-4-{[(E)-((2-hydroxyphenyl)methylidene]amino) benzenesulfonamide FT-IR, FT-Raman spectroscopy and computational study of N-carbamimidoyl-4-{[(E)-((2-hydroxyphenyl)methylidene]amino) benzenesulfonamide

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