The structure of thiophene

Bak, Børge; Christensen, Daniel; Hansen‐Nygaard, Lise; Rastrup‐Andersen, John

doi:10.1016/0022-2852(61)90341-1

Cited by 391 publications

(113 citation statements)

References 5 publications

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“…The actual length, 1.448 A, is more directly comparable with dibenzothiophen (1.441 A) and dibenzoselenophen (1.45 3 A), as listed by Dideberg, Dupont & Andr6 (1972), and also with furan (1.431 .~: Bak, Christensen, Dixon, Hansen-Nygaard, Rastrup-Anderson & Schottlaender, 1962) and thiophen (1.423 A: Bak, Christensen, Hansen-Nygaard & Rastrup-Andersen, 1961).…”

Section: Molecular Geometrymentioning

confidence: 77%

The crystal and molecular structure of leucothelephoric acid hexamethyl ether

Silverton¹

1973

Acta Crystallogr Sect B

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Section: Molecular Geometrymentioning

confidence: 77%

The crystal and molecular structure of leucothelephoric acid hexamethyl ether

Silverton¹

1973

Acta Crystallogr Sect B

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“…Theoretical data are compared with averaged X-ray data obtained from the experimental structures reported by Rasmussen et al for 2,3-dimethyl-TP, 17 2,3-dihexyl-TP, 36 and 2,3-bis͑bromomethyl͒-TP. 37 Table I further includes the computed and microwave geometries 38 of the thiophene molecule for comparison purposes. The atom numbering used in this section corresponds to that depicted in Fig.…”

Section: Resultsmentioning

confidence: 99%

“…For the thiophene molecule, the existence of an experimental geometry measured in gas phase ͑microwave data͒ 38 allows for a more accurate comparison between theory and experiment. The average deviations between the computed results ͑cc-pVTZ͒ and the experimental values are now lower than 0.01 Å for the bond lengths and 0.3°for the bond angles at both the CCSD and B3LYP levels.…”

Section: -2mentioning

confidence: 99%

A theoretical study of the low-lying excited states of thieno[3,4-b]pyrazine

Gómez-Jiménez

Pou-Amérigo

Ortı́

2009

The Journal of Chemical Physics

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The low-lying electronic excited states of thieno͓3,4-b͔pyrazine have been studied using the multiconfigurational second-order perturbation CASPT2 theory with extended atomic natural orbital basis sets. The CASPT2 results allow for a full interpretation of the electronic absorption and emission spectra and provide valuable information for the rationalization of the experimental data. The nature, position, and intensity of the spectral bands have been analyzed in detail. A preliminary comparative study of the ground-state geometry of thieno͓3,4-b͔pyrazine has been performed at the coupled cluster single and doubles and density functional theory levels using a variety of correlation-consistent basis sets. Thieno͓3,4-b͔pyrazine exhibits a polyene-like structure in the ground state due to the bond localization in the pyrazine moiety. An aromatization of the pyrazine unit is predicted for the lowest-energy electronic excited states.

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“…I1 enest de m~me pour les angles Fe--C-O dont la moyenne est de 172,1 (0,8) °, valeur relativement faible, sans doute li6e fi la mauvaise precision. Les cycles thioph6ne non complex6s pr6sentent des distanees et angles ~ peu pr6s normaux, mais 1~ aussi la faible pr6cision emp~che une discussion plus pouss6e et une comparaison avec les structures du bithi6nyl-2,2' (Visser et al, 1968) ou du thioph6ne (Bak, Christensen, Hansen-Nygaard & Rastrup-Andersen, 1961;Bonham & Momany, 1963). Les cycles thioph6ne libres peuvent &re eonsid6r~s comme plans dans la limite de pr6eision exp6rimentale.…”

Section: Description De La Structure Et Discussionunclassified