物理学报Issue(19)：1-6,6.DOI:10.7498/aps.63.198701
有机分子的结构与排列方式对原子电荷分布及静电作用的影响
Effect of the structure and the arrangement of organic molecules on the atomic charge and electrostatic interaction
摘要
Abstract
The quantum computation method has been used to investigate the atomic charge and electrostatic interaction of five models: four of which are composed of two mirror-symmetrical long-chain organic molecules (CH3(CH2)5-R (R=COOH, CH3, OH) and CH3(CH2)4COOH); and one is composed of two parallel CH3(CH2)5COOH molecules. Results show that: (1)The charge of the C atoms of the methylenes(-CH2-) in the molecules is different from each other;(2) the atomic charge is mainly determined by the chain-length and the functional group;meanwhile, it may change when the distance between molecules changes or the arrangement of the molecules changes. The atomic charge in the bimolecular models changes more than in the single molecule models; (3)the electrostatic interaction is mainly determined by the tail function groups: the interaction strength is-COOH>-OH>-CH3;while the other atoms have little contribution. Electrostatic interaction will decrease when the atomic charge of the tail functional groups decreases, which is caused by the increased chain-length.关键词
量化计算/电荷分布/功能团/静电相互作用Key words
quantum computation/charge distribution/functional group/electrostatic interaction引用本文复制引用
张兆慧,李海鹏,毛仕春..有机分子的结构与排列方式对原子电荷分布及静电作用的影响[J].物理学报,2014,(19):1-6,6.基金项目
中央高校基本科研业务费专项资金(批准号:2013QNA34)和国家自然科学基金理论物理专项项目(批准号:11347123)资助的课题.* Project supported by the Fundamental Research Funds for the Central Universities, China(Grant No:2013QNA34), and the National Naturd Science Foundation of China (Grant No.11347123) （批准号:2013QNA34）
