On the Importance of Electron Correlation Effects for the Intramolecular Stacking Geometry of a Bis-Thiophene Derivative

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F08%3A00005769" target="_blank" >RIV/61989592:15310/08:00005769 - isvavai.cz</a>

Alternative codes found

RIV/61388963:_____/08:00316489

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

On the Importance of Electron Correlation Effects for the Intramolecular Stacking Geometry of a Bis-Thiophene Derivative

Original language description

The structure of dithienobicyclo[4.4.1]undeca-3,8-diene-11-one ethylene glycol ketal (database code RESVAN) was determined using the wave function theory (WFT) as well as density functional theory (DFT) methods combined with various Gaussian AO basis sets. The apparently most accurate procedure, employing the CCSD(T)/complete basis set (CBS), provides an S-S distance and an angle between the two thiophene rings which differ considerably from experimental values. The best agreement with the experimentaldata among all WFT methods was surprisingly obtained at the MP3/aug-cc-pVDZ and MP3/CBS(B) levels (the correction term to CBS was obtained by the aug-cc-pVDZ basis set). The very good results obtained by the CCSD(T)/6-31G* method are clearly a consequence of fortunate error compensation. MP2 calculations, even with a small basis set, overestimate the attraction between the thiophene rings, and the worst agreement with experimental data was found in full MP2/QZVP method optimizations (i.e

Czech name

Význam elekronově-korelačních efektů pro intramolekulární stekovou geometrii Bis-Thiofenových derivátů

Czech description

Struktura a fyzikálně-chemické vlastnosti dithienobicyclo[4.4.1]undeca-3,8-diene-11-one ethylen glycol ketalu byla zkoumána neempirickými metodami výpočetní chemie.

Type

J_x - 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

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2008

Confidentiality

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

Name of the periodical

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Volume of the periodical

112

Issue of the periodical within the volume

48

Country of publishing house

US - UNITED STATES

Number of pages

6

Pages from-to

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UT code for WoS article

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EID of the result in the Scopus database

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