Open AccessEffect of the structure and the arrangement of organic molecules on the atomic charge and electrostatic interaction
Author(s) -
Zhaohui Zhang,
Haipeng Li,
Mao Shi-Chun
Publication year - 2014
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.63.198701
Subject(s) - molecule , charge (physics) , atomic charge , electrostatics , electrostatic interaction , atoms in molecules , chemical physics , atomic physics , materials science , charge density , static electricity , chemistry , computational chemistry , physics , organic chemistry , quantum mechanics
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)5 COOH 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.