Dihydrogen bond between pyrrole and a series of small molecules

作者：Wang Hai Yan; Zeng Yan Li; Zheng Shi Jun; Meng Ling Peng^*

来源：Acta Physico - Chimica Sinica, 2007, 23(7): 1131-1135.

• dihydrogen bond
• electron density
• topological analysis
• pyrrole
• atomic integral character

Dihydrogen-bonded complexes formed from pyrrole and a series of small molecules were studied at density functional B3LYP/6-311++G(d, p) level of theory. The topological characters of the electron density and atomic integral characters of the dihydrogen-bonded complexes were investigated extensively. Especially, the changes of atomic net charge, dipole moment, energy and volume of both the proton-donors and acceptors in the forming process of dihydrogen-bond were discussed.

• 出版日期2007-7
• 单位河北师范大学