Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1410108 | Journal of Molecular Structure | 2011 | 6 Pages |
Abstract
⺠DFT calculations of thiacalixarenes electronic structure. ⺠Position of benzene rings relative to bridging atoms plane determines the difference of MO. ⺠X-ray emission spectra confirm calculated difference. ⺠Calculation results correlates with regioselectivity of electrophilic substitution.
Related Topics
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Chemistry
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Authors
Gennady A. Kostin, Natalya A. Kryuchkova, Lev N. Mazalov, Vladislav G. Torgov, Andrej B. Drapaylo,