About: Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N '-(4-methoxybenzylidene)benzohydrazide

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About: Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N '-(4-methoxybenzylidene)benzohydrazide Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1016/j.saa.2013.01.067
Description	The NIR-FT Raman and FT-IR spectra of 2,4-dihydroxy-N'-(methoxybenzylidene) benzohydrazide (DMBBH) molecule have been recorded and analyzed. Density functional theory (DFT) calculations at the B3LYP/6-31G(d) level has been used to compute energies of different conformers of DMBBH to find out their stability, the optimized geometry of the most stable conformer and its vibrational spectrum. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). A complete vibrational analysis has been attempted on the basis of experimental infrared and Raman spectra and calculated vibrational modes and potential energy distribution over the internal coordinates. The vibrational analysis confirm the charge transfer interaction between the phenyl rings through (sic)C=N-N(sic) skeleton. The broadening of the band at 1631 cm(-1) and the appearance of the band at 1556 cm(-1) strongly suggests the existence of proton equilibrium. The NIR-FT Raman and FT-IR spectra of 2,4-dihydroxy-N'-(methoxybenzylidene) benzohydrazide (DMBBH) molecule have been recorded and analyzed. Density functional theory (DFT) calculations at the B3LYP/6-31G(d) level has been used to compute energies of different conformers of DMBBH to find out their stability, the optimized geometry of the most stable conformer and its vibrational spectrum. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). A complete vibrational analysis has been attempted on the basis of experimental infrared and Raman spectra and calculated vibrational modes and potential energy distribution over the internal coordinates. The vibrational analysis confirm the charge transfer interaction between the phenyl rings through (sic)C=N-N(sic) skeleton. The broadening of the band at 1631 cm(-1) and the appearance of the band at 1556 cm(-1) strongly suggests the existence of proton equilibrium. (en)
Title	Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N '-(4-methoxybenzylidene)benzohydrazide Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N '-(4-methoxybenzylidene)benzohydrazide (en)
skos:prefLabel	Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N '-(4-methoxybenzylidene)benzohydrazide Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N '-(4-methoxybenzylidene)benzohydrazide (en)
skos:notation	RIV/00216208:11310/13:10139611!RIV14-MSM-11310___
http://linked.open...avai/riv/aktivita	I Z
http://linked.open...avai/riv/aktivity	I, Z(MSM0021620857)
http://linked.open...iv/cisloPeriodika	June
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Němec, Ivan
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	Univerzita Karlova v Praze / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	108348
http://linked.open...ai/riv/idVysledku	RIV/00216208:11310/13:10139611
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	electrostatic potential; NBO; DFT; FT-Raman spectra; FT-IR (en)
http://linked.open.../riv/klicoveSlovo	electrostatic potential FT-Raman spectra NBO DFT FT-IR
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[A4D020316C87]
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	2013
http://linked.open...v/svazekPeriodika	110
http://linked.open...iv/tvurceVysledku	Joe, I. Hubert Němec, Ivan Jothy, V. Bena Sajan, D. Diao, Yun-Peng Suresh, D. M.
http://linked.open...ain/vavai/riv/wos	000319789400022
http://linked.open...n/vavai/riv/zamer	Nové molekulární systémy pro pokročilé aplikace prospěšné pro zdraví a šetrné k životnímu prostředí
issn	1386-1425
number of pages	12 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.saa.2013.01.067
http://localhost/t...ganizacniJednotka	11310

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