3-Iodobenzaldehyde: XRD FT-IR, Raman and DFT studies
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F15%3A43888980" target="_blank" >RIV/60076658:12310/15:43888980 - isvavai.cz</a>
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S1386142515002528" target="_blank" >http://www.sciencedirect.com/science/article/pii/S1386142515002528</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2015.02.079" target="_blank" >10.1016/j.saa.2015.02.079</a>
Alternative languages
Result language
angličtina
Original language name
3-Iodobenzaldehyde: XRD FT-IR, Raman and DFT studies
Original language description
The structure of 3-iodobenzaldehyde (3IB) was characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The conformational isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of3IB were examined using density functional theory (DFT) method, with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-311+G(3df,p) basis set for all atoms except for iodine. The LANL2DZ effective core basis set was used for iodine. Potential energydistribution (PED) analysis of normal modes was performed to identify characteristic frequencies. 3IB crystallizes in monoclinic space group P2(1)/c with the O-trans form. There is a good agreement between the theoretically predicted structural parameters, and vibrational frequencies and those obtained experimentally. In order to understand halogen effect, 3-halogenobenzaldehyde [XC6H4CHO; X = F, Cl and Br] was also studied theoretically. The free energy difference between the isomers i
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
ISSN
1386-1425
e-ISSN
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Volume of the periodical
145
Issue of the periodical within the volume
JUN 15 2015
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
90-97
UT code for WoS article
000353754700011
EID of the result in the Scopus database
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