Synthesis, crystal growth, thermal studies and scaled quantum chemical studies of structural and vibrational spectra of the highly efficient organic NLO crystal: 1-(4-Aminophenyl)-3-(3,4-dimethoxyphenyl)-prop-2-en-1-one

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F13%3A10139612" target="_blank" >RIV/00216208:11310/13:10139612 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.matchemphys.2013.05.007" target="_blank" >http://dx.doi.org/10.1016/j.matchemphys.2013.05.007</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.matchemphys.2013.05.007" target="_blank" >10.1016/j.matchemphys.2013.05.007</a>

Result language
angličtina
Original language name
Synthesis, crystal growth, thermal studies and scaled quantum chemical studies of structural and vibrational spectra of the highly efficient organic NLO crystal: 1-(4-Aminophenyl)-3-(3,4-dimethoxyphenyl)-prop-2-en-1-one
Original language description
A new chalcone derivative, 1-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)-prop-2-en-1-one (DMAC) was synthesized and single crystals were grown by slow evaporation technique. The FT-Raman and FT-IR spectra of the sample were recorded in the region 3700-100 cm(-1) and 4000-400 cm(-1), respectively. 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. DMAC is thermally stable up to 220.0 degreesC and optically transparent in the visible region. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with electrostatic
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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