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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F13%3A10139614%21RIV14-MSM-11310___
rdf:type
n4:Vysledek skos:Concept
rdfs:seeAlso
http://dx.doi.org/10.1016/j.molstruc.2013.02.033
dcterms:description
The spectroscopic properties of the crystallized semiorganic nonlinear optical molecule Potassium Acid Phthalate (RAP) have been recorded and analyzed by FT-IR, Raman and UV techniques. The spectra were interpreted with the aid of normal coordinate analysis following structure optimizations and force field calculations based on density functional theory (DFT) at the B3LYP/6-311+G(d,p) level of theory. Normal coordinate calculations were performed using the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between the observed and calculated wavenumbers. RAP is thermally stable up to 275.0 degrees C and optically transparent in the visible region. The spectroscopic properties of the crystallized semiorganic nonlinear optical molecule Potassium Acid Phthalate (RAP) have been recorded and analyzed by FT-IR, Raman and UV techniques. The spectra were interpreted with the aid of normal coordinate analysis following structure optimizations and force field calculations based on density functional theory (DFT) at the B3LYP/6-311+G(d,p) level of theory. Normal coordinate calculations were performed using the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between the observed and calculated wavenumbers. RAP is thermally stable up to 275.0 degrees C and optically transparent in the visible region.
dcterms:title
Growth, electronic absorption and vibrational spectral analysis of semiorganic nonlinear optical material potassium acid phthalate: A scaled quantum mechanical force field study Growth, electronic absorption and vibrational spectral analysis of semiorganic nonlinear optical material potassium acid phthalate: A scaled quantum mechanical force field study
skos:prefLabel
Growth, electronic absorption and vibrational spectral analysis of semiorganic nonlinear optical material potassium acid phthalate: A scaled quantum mechanical force field study Growth, electronic absorption and vibrational spectral analysis of semiorganic nonlinear optical material potassium acid phthalate: A scaled quantum mechanical force field study
skos:notation
RIV/00216208:11310/13:10139614!RIV14-MSM-11310___
n4:predkladatel
n7:orjk%3A11310
n3:aktivita
n14:I
n3:aktivity
I
n3:cisloPeriodika
květen
n3:dodaniDat
n10:2014
n3:domaciTvurceVysledku
n13:2921618
n3:druhVysledku
n17:J
n3:duvernostUdaju
n19:S
n3:entitaPredkladatele
n9:predkladatel
n3:idSjednocenehoVysledku
76930
n3:idVysledku
RIV/00216208:11310/13:10139614
n3:jazykVysledku
n8:eng
n3:klicovaSlova
NLO; FT-IR; NIR-FT Raman; ICT
n3:klicoveSlovo
n12:NIR-FT%20Raman n12:FT-IR n12:NLO n12:ICT
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[860B62475420]
n3:nazevZdroje
Journal of Molecular Structure
n3:obor
n20:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
6
n3:rokUplatneniVysledku
n10:2013
n3:svazekPeriodika
1040
n3:tvurceVysledku
Vijayan, N. Alen, S. Sajan, D. Chaitanya, K. Jothy, V. Bena Němec, Ivan
n3:wos
000318961000021
s:issn
0022-2860
s:numberOfPages
9
n15:doi
10.1016/j.molstruc.2013.02.033
n18:organizacniJednotka
11310