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LUO Hongjuan, LI Anyong
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Abstract: The dihydrogen bonds B—H…H—X and traditional Hbonds N—H…X and X—H…X (X=F,Cl,O) between B3N3H6 and each of HF, HCl or H2O were theoretically studied by use of the ab initio quantum mechanics method (MP2). We found that the action of the dihydrogen bond made the BH and HX bonds redshifted, and that the formation of the traditional Hbonds made the NH and HX bonds redshifted. The topological properties of the complexes show that these intermolecular interactions were indeed Hbonds. The natural bond orbital analysis shows that these Hbonds can be interpreted by the theory of hypercon jugation and rehybridization.
Key words: dihydrogen bond, redshifted Hbond, blueshifted Hbond, hyperconjugation and rehybridization
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LUO Hongjuan, LI Anyong. Dihydrogen Bonds and Traditional HBonds ofB3N3H6 with HF, HCl or H2O[J].J4, 2009, 47(02): 376-382.
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URL: http://xuebao.jlu.edu.cn/lxb/EN/
http://xuebao.jlu.edu.cn/lxb/EN/Y2009/V47/I02/376
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