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The Dipole Moments and Electronic Structures of Some Azulene Derivatives

✍ Scribed by Kurita, Yukio; Kubo, Masaji


Book ID
120465975
Publisher
American Chemical Society
Year
1957
Tongue
English
Weight
525 KB
Volume
79
Category
Article
ISSN
0002-7863

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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