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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F13%3A10139611%21RIV14-MSM-11310___
rdf:type
n6:Vysledek skos:Concept
rdfs:seeAlso
http://dx.doi.org/10.1016/j.saa.2013.01.067
dcterms: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.
dcterms: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
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
skos:notation
RIV/00216208:11310/13:10139611!RIV14-MSM-11310___
n6:predkladatel
n13:orjk%3A11310
n4:aktivita
n9:I n9:Z
n4:aktivity
I, Z(MSM0021620857)
n4:cisloPeriodika
June
n4:dodaniDat
n16:2014
n4:domaciTvurceVysledku
n19:2921618
n4:druhVysledku
n11:J
n4:duvernostUdaju
n15:S
n4:entitaPredkladatele
n21:predkladatel
n4:idSjednocenehoVysledku
108348
n4:idVysledku
RIV/00216208:11310/13:10139611
n4:jazykVysledku
n7:eng
n4:klicovaSlova
electrostatic potential; NBO; DFT; FT-Raman spectra; FT-IR
n4:klicoveSlovo
n5:FT-IR n5:electrostatic%20potential n5:DFT n5:NBO n5:FT-Raman%20spectra
n4:kodStatuVydavatele
NL - Nizozemsko
n4:kontrolniKodProRIV
[A4D020316C87]
n4:nazevZdroje
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
n4:obor
n8:CF
n4:pocetDomacichTvurcuVysledku
1
n4:pocetTvurcuVysledku
6
n4:rokUplatneniVysledku
n16:2013
n4:svazekPeriodika
110
n4:tvurceVysledku
Suresh, D. M. Jothy, V. Bena Diao, Yun-Peng Němec, Ivan Sajan, D. Joe, I. Hubert
n4:wos
000319789400022
n4:zamer
n12:MSM0021620857
s:issn
1386-1425
s:numberOfPages
12
n17:doi
10.1016/j.saa.2013.01.067
n18:organizacniJednotka
11310