About: FT-IR, FT-Raman spectroscopy and computational study of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide

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About: FT-IR, FT-Raman spectroscopy and computational study of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The infrared and Raman spectra of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide have been recorded and analysed. Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian03 set of quantum chemistry codes. 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 NH stretching band in the infrared spectrum from the computed wavenuinber indicates the weakening of the NH bond. The NH stretching band has split into a doublet in the IR spectrum owing to the Davydov coupling between neighbouring units. The geometrical parameters of the title compound are in agreement with the reported similar derivatives. The calculated first hyperpolarizability is comparable with the reported value of similar structures and may be an attractive object for further studies on non-linear optics. The infrared and Raman spectra of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide have been recorded and analysed. Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian03 set of quantum chemistry codes. 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 NH stretching band in the infrared spectrum from the computed wavenuinber indicates the weakening of the NH bond. The NH stretching band has split into a doublet in the IR spectrum owing to the Davydov coupling between neighbouring units. The geometrical parameters of the title compound are in agreement with the reported similar derivatives. The calculated first hyperpolarizability is comparable with the reported value of similar structures and may be an attractive object for further studies on non-linear optics. (en)
Title	FT-IR, FT-Raman spectroscopy and computational study of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide FT-IR, FT-Raman spectroscopy and computational study of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide (en)
skos:prefLabel	FT-IR, FT-Raman spectroscopy and computational study of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide FT-IR, FT-Raman spectroscopy and computational study of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide (en)
skos:notation	RIV/00216224:14310/11:00053329!RIV12-MSM-14310___
http://linked.open...avai/riv/aktivita	S
http://linked.open...avai/riv/aktivity	S
http://linked.open...iv/cisloPeriodika	5
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	200470
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/11:00053329
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Sulfonamide; FT-IR; FT-Raman; DFT calculations; Hyperpolarizability; QUANTUM-CHEMICAL CALCULATIONS; 2ND HARMONIC-GENERATION; AB-INITIO CALCULATIONS; SCHIFF-BASE LIGANDS; INFRARED-SPECTRA; COPPER(II) COMPLEXES; CRYSTAL-STRUCTURE; FORCE-FIELDS (en)
http://linked.open.../riv/klicoveSlovo	2ND HARMONIC-GENERATION AB-INITIO CALCULATIONS COPPER(II) COMPLEXES CRYSTAL-STRUCTURE FORCE-FIELDS Hyperpolarizability SCHIFF-BASE LIGANDS Sulfonamide FT-Raman QUANTUM-CHEMICAL CALCULATIONS INFRARED-SPECTRA DFT calculations FT-IR
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[51BBC540764A]
http://linked.open...i/riv/nazevZdroje	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	12
http://linked.open...iv/tvurceVysledku	Pazdera, Pavel Chandran, Asha Mary, Y. Shyma Panicker, C. Yohannan Rajendran, G. Varghese, Hema Tresa
issn	1386-1425
number of pages	9 (xsd:int)
http://localhost/t...ganizacniJednotka	14310

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