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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F13%3A10159140%21RIV14-MSM-11310___
rdf:type
skos:Concept n3:Vysledek
rdfs:seeAlso
http://dx.doi.org/10.1016/j.saa.2013.06.077
dcterms:description
The molecular geometry, the normal mode frequencies and corresponding vibrational assignments, natural bond orbital analysis and the HOMO-LUMO analysis of 7-Amino-2,4-dimethylquinolinium formate in the ground state were performed by B3LYP levels of theory using the 6-31G(d) basis set. The optimised bond lengths and bond angles are in good agreement with the X-ray data. The vibrational spectra of the title compound which is calculated by DFT method, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The possibility of N-H center dot center dot center dot O hydrogen bonding was identified using NBO analysis. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. The molecular geometry, the normal mode frequencies and corresponding vibrational assignments, natural bond orbital analysis and the HOMO-LUMO analysis of 7-Amino-2,4-dimethylquinolinium formate in the ground state were performed by B3LYP levels of theory using the 6-31G(d) basis set. The optimised bond lengths and bond angles are in good agreement with the X-ray data. The vibrational spectra of the title compound which is calculated by DFT method, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The possibility of N-H center dot center dot center dot O hydrogen bonding was identified using NBO analysis. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction.
dcterms:title
Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach
skos:prefLabel
Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach
skos:notation
RIV/00216208:11310/13:10159140!RIV14-MSM-11310___
n3:predkladatel
n4:orjk%3A11310
n5:aktivita
n15:I
n5:aktivity
I
n5:cisloPeriodika
listopad
n5:dodaniDat
n13:2014
n5:domaciTvurceVysledku
n19:2921618
n5:druhVysledku
n16:J
n5:duvernostUdaju
n11:S
n5:entitaPredkladatele
n9:predkladatel
n5:idSjednocenehoVysledku
114007
n5:idVysledku
RIV/00216208:11310/13:10159140
n5:jazykVysledku
n20:eng
n5:klicovaSlova
HOMO-LUMO energy gap; VEDA; NBO; DFT; vibrational spectra
n5:klicoveSlovo
n7:NBO n7:VEDA n7:DFT n7:vibrational%20spectra n7:HOMO-LUMO%20energy%20gap
n5:kodStatuVydavatele
NL - Nizozemsko
n5:kontrolniKodProRIV
[71047AB52162]
n5:nazevZdroje
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
n5:obor
n18:CF
n5:pocetDomacichTvurcuVysledku
1
n5:pocetTvurcuVysledku
7
n5:rokUplatneniVysledku
n13:2013
n5:svazekPeriodika
115
n5:tvurceVysledku
Sajan, D. Amalanathan, M. Joe, I. Hubert Sebastian, S. Suresh, D. M. Jothy, V. Bena Němec, Ivan
n5:wos
000324152700075
s:issn
1386-1425
s:numberOfPages
8
n17:doi
10.1016/j.saa.2013.06.077
n12:organizacniJednotka
11310