✦ LIBER ✦

Ab initio study of the structure and dipole moment of azulene

✍ Scribed by S. Grimme

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 682 KB
Volume: 201
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85035-m

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✦ Synopsis

The two structures of azulene with Clv and C, symmetry, their energy difference and their dipole moments have been investigated via ab initio quantum mechanics. Self-consistent-field (SCF) theory was used in conjunction with various basis sets up to TZP+f quality. The SCF method fails to predict the correct minimum energy structure (C, instead of C,,) due to the neglect of electron correlation. MP2 wavefunctions were used to analyze different correlation contributions which reduce the SCF value of the dipole moment p by it 0.5 D. The application of the MR-SDCI method yields ~~0.93 D in good agreement with the experimental value (~..~=0.79 D). The results are discussed by means of perturbation theory. Additionally, the azulene "sandwich" dimer was investigated at several internuclear distances to explore the origin of the disordered crystal structure.

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