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Theoretical Studies on the Interactions of Cations with Diazine |
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| Authors: | CHEN Xing WU Wen-Peng ZHANG Jing-Lai CAO Ze-Xing |
| Affiliation: | 1. Institute of Fine Chemistry and Engineering, Henan University, Kaifeng 475001, China;Department of Chemistry and State Key Laboratory for Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 2. Institute of Fine Chemistry and Engineering, Henan University, Kaifeng 475001, China 3. Department of Chemistry and State Key Laboratory for Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China |
| Abstract: | Density functional theory and MP2 calculations have been used to determine the geometries, stabilities, binding energies, and dissociative properties of cation-diazine complexes Mn+-C4H4N2 (Mn+ = Li+, B+, Al+, Be2+, Mg2+, Ca2+). The calculated results indicate that most complexes are stable except the π complexes of Ca2+-pyridazine, Ca2+-pyrazine, Al+-pyrimidine and Al+-pyrimidine. The σ complexes are generally much more stable than their π counterparts. Among the π complexes, the cation-pyrazine π complexes have slightly higher stability. The nature of the ion-molecule interactions has been discussed by the natural bond orbital analysis and frontier molecular orbital interactions. In these σ complexes, there is stronger covalent interaction between B+ and diazine. In the selected π complexes, B+ and Be2+ have stronger covalent interaction with diazine, while the other cations mainly have electrostatic interaction with diazine. |
| Keywords: | DFT and MP2 calculations cation-diazine complexes cation-molecule interactions |
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