Aza-Substituted Thiophene Derivatives: Structures, Dipole Moments, and Polarizabilities
Ab initio calculations of dipole moments and static dipole polarizabilities are reported for nine heteroaromatic five-membered ringsthiophene, thiazole, isothiazole, the four thiadiazoles, and the two thiatriazolesall at their MP2/6-31G** geometries. Extensive basis sets have been used, and the ap...
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Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1998-11, Vol.102 (48), p.9906-9911 |
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Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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Zusammenfassung: | Ab initio calculations of dipole moments and static dipole polarizabilities are reported for nine heteroaromatic five-membered ringsthiophene, thiazole, isothiazole, the four thiadiazoles, and the two thiatriazolesall at their MP2/6-31G** geometries. Extensive basis sets have been used, and the approximate applicability of the variational principle to the Hartree−Fock polarizability has been discussed. Electron correlation effects have been investigated up to the MP4(SDQ) level for a representative subset of the series of the molecules considered. Our best polarizability determinations are expected to be accurate within a few percent. |
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ISSN: | 1089-5639 1520-5215 |
DOI: | 10.1021/jp9823749 |