Department of Applied Chemistry, Zhejiang Gongshang Universty, Hangzhou 310035, China.
J Mol Model. 2012 Feb;18(2):645-52. doi: 10.1007/s00894-011-1112-6. Epub 2011 May 12.
The intermolecular interactions between Au(n) (n = 3-4) clusters and selected amino acids cysteine and glycine have been investigated by means of density functional theory (DFT). Present calculations show that the complexes possessing Au-NH(2) anchoring bond are found to be energetically favored. The results of NBO and frontier molecular orbitals analysis indicate that for the complex with anchoring bonds, lone pair electrons of sulfur, oxygen, and nitrogen atoms are transferred to the antibonding orbitals of gold, while for the complex with the nonconventional hydrogen bonds (Au···H-O), the lone pair electrons of gold are transferred to the antibonding orbitals of O-H bonds during the interaction. Furthermore, the interaction energy calculations show that the complexes with Au-NH(2) anchoring bond have relatively high intermolecular interaction energy, which is consistent with previous computational studies.
采用密度泛函理论（DFT）研究了 Au(n)（n=3-4）团簇与半胱氨酸和甘氨酸两种氨基酸之间的分子间相互作用。目前的计算结果表明，具有 Au-NH(2)锚固键的配合物在能量上是有利的。NBO 和前沿分子轨道分析的结果表明，对于具有锚固键的配合物，硫、氧和氮原子的孤对电子被转移到金的反键轨道上，而对于具有非常规氢键（Au···H-O）的配合物，在相互作用过程中，金的孤对电子被转移到 O-H 键的反键轨道上。此外，相互作用能计算表明，具有 Au-NH(2)锚固键的配合物具有相对较高的分子间相互作用能，这与之前的计算研究一致。
