Theoretical analysis of the electronic structure and molecular properties of thioborine,HSB and comparison with related compounds. An ab initio mo-cal |
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Authors: | O. Gropen E. Wisløff-Nilssen |
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Affiliation: | University of Tromsø, Institute of Mathematical and Physical Sciences, Department of Chemistry, TromsøNorway |
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Abstract: | Ab initio calculations on the thioborine molecule have been performed. Ionization potentials, force constants and geometry parameters are calculated in fair agreement with experimental values. A preliminary investigation of the sensitivity by nucleophilic attack has also been performed, indicating a rather strong tendency to undergo that type of reaction. |
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