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DFT theoretical studies of anions of aniline and its several derivatives

✍ Scribed by N. I. Vakula; G. M. Kuramshina; S. F. Makhmutova; Yu. A. Pentin

Book ID
106538674
Publisher
Springer
Year
2010
Tongue
English
Weight
734 KB
Volume
22
Category
Article
ISSN
1040-0400

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The molecular structures of thiaben- zene (1), 1-thianaphthalene (2), 2-thianaphthalene (3), and 9-thiaanthracene (4) are studied using HF and DFT methods with 6-31+G\* basis set. The nonplanar boat conformers of 1-4, with 6-electrons in their heterocyclic ring, appear more stable than the correspon