Theoretical structures and experimental vibrational spectra of isomeric benzofused thieno[3,2-b]furan compounds

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F10%3A00023680" target="_blank" >RIV/60461373:22310/10:00023680 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical structures and experimental vibrational spectra of isomeric benzofused thieno[3,2-b]furan compounds

Popis výsledku v původním jazyce

A theoretical structural and experimental vibrational study for the benzothieno [3,2-b] furan and thieno [3,2-b] benzofuran compounds is presented. The Density functional theory (DFT) has been used to study its structures and vibrational properties. Thegeometries were fully optimised at the B3LYP/6-31G* and B3LYP/6-311++G** levels of theory and the harmonic vibrational frequencies were evaluated at the same levels. The calculated harmonic vibrational frequencies for the compound are consistent with theexperimental IR spectrum in chloroform solution. These calculations gave us precise knowledge of the normal modes of vibration of these compounds. A complete assignment of all the observed bands in the infrared and Raman spectra for both benzothieno [3,2-b] furans compound was performed. The nature of the different rings bonds in both compounds was quantitatively investigated by means of Natural Bond Orbital (NBO) analysis. The topological properties of electronic charge density are ana

Název v anglickém jazyce

Theoretical structures and experimental vibrational spectra of isomeric benzofused thieno[3,2-b]furan compounds

Popis výsledku anglicky

A theoretical structural and experimental vibrational study for the benzothieno [3,2-b] furan and thieno [3,2-b] benzofuran compounds is presented. The Density functional theory (DFT) has been used to study its structures and vibrational properties. Thegeometries were fully optimised at the B3LYP/6-31G* and B3LYP/6-311++G** levels of theory and the harmonic vibrational frequencies were evaluated at the same levels. The calculated harmonic vibrational frequencies for the compound are consistent with theexperimental IR spectrum in chloroform solution. These calculations gave us precise knowledge of the normal modes of vibration of these compounds. A complete assignment of all the observed bands in the infrared and Raman spectra for both benzothieno [3,2-b] furans compound was performed. The nature of the different rings bonds in both compounds was quantitatively investigated by means of Natural Bond Orbital (NBO) analysis. The topological properties of electronic charge density are ana

Druh

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

CEP obor

CC - Organická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2010

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

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Svazek periodika

967

Číslo periodika v rámci svazku

1-3

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

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Kód UT WoS článku

000276114400022

EID výsledku v databázi Scopus

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