Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N '-(4-methoxybenzylidene)benzohydrazide

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N '-(4-methoxybenzylidene)benzohydrazide

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N '-(4-methoxybenzylidene)benzohydrazide

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

ISSN

1386-1425

e-ISSN

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Svazek periodika

110

Číslo periodika v rámci svazku

June

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

12

Strana od-do

157-168

Kód UT WoS článku

000319789400022

EID výsledku v databázi Scopus

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