Ab initio Calculations of Protonated Ethylenediamine-(water)3 Complex: Roles of Intramolecular Hydrogen Bonding and Hydrogen Bond Cooperativity

Bulletin of the Korean chemical society

Doo Wan Boo¹ 

关键词: Intramolecular hydrogen bonding;    Hydrogen bond cooperativity;    Relaxation energy;    Nonadditive interactions.;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

Ab initio density functional calculations on the structural isomers, the hydration energies, and the hydrogen bond many-body interactions for gauche-, trans-protonated ethylenediamine-(water)3 complexes (g-enH+(H2O)3, t-enH+(H2O)3) have been performed. The structures and relative stabilities of three representative isomers (cyclic, tripod, open) between g-enH+(H2O)3 and t-enH+(H2O)3 are predicted to be quite different due to the strong interference between intramolecular hydrogen bonding and water hydrogen bond networks in g-enH+(H2O)3. Many-body analyses revealed that the combined repulsive relaxation energy and repulsive nonadditive interactions for the mono-cyclic tripod isomer, not the hydrogen bond cooperativity, are mainly responsible for the greater stability of the bi-cyclic isomer.

【 授权许可】

Unknown