The unrestricted local properties: application in nanoelectronics and for predicting radicals reactivity |
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Authors: | Pavlo O Dral |
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Institution: | 1. Department of Chemical Engineering, Zibo Vocational Institute, Zibo, 255314, Shandong Province, People’s Republic of China
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Abstract: | I have performed quantum chemical calculations for the CF3X (X = Cl, Br) ???Aun (n?=?2, 3, and 4) complexes at M05-2X/aug-cc-pVDZ(PP) level. Two types of optimized structures were obtained. Type I complexes are stabilized by the coordination force between the negative electrostatic potential of halogen atom and the gold atom, and type II complexes contain halogen bonds formed between the σ-hole of the halogen atoms and the negative electrostatic potential of Aun. Results of the interaction energy indicate that type I complexes are more stable than type II complexes. AIM analysis reveals that type II complexes are a closed shell interaction and there is a partially covalent nature for type I complexes. |
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