Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N '-(4-methoxybenzylidene)benzohydrazide
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F13%3A10139611" target="_blank" >RIV/00216208:11310/13:10139611 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.saa.2013.01.067" target="_blank" >http://dx.doi.org/10.1016/j.saa.2013.01.067</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2013.01.067" target="_blank" >10.1016/j.saa.2013.01.067</a>
Alternative languages
Result language
angličtina
Original language name
Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N '-(4-methoxybenzylidene)benzohydrazide
Original language 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 hasbeen 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 t
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
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
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
110
Issue of the periodical within the volume
June
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
12
Pages from-to
157-168
UT code for WoS article
000319789400022
EID of the result in the Scopus database
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