Enhancing the function, non-additivity, and substitution position effect of the Li atom in the cation-π interaction and its mechanism: An ab initio study of Li +Li-substituted benzene complexes

Molecular Physics

Volumn 110, Issue 1, 2012, Pages 65-74

  Li, Ran ^a   Li, Qingzhong ^a   Liu, Zhenbo ^a   Li, Wenzuo ^a   Luan, Feng ^a   Cheng, Jianbo ^a   Gong, Baoan ^a  

^a YANTAI UNIVERSITY   (China)

Author keywords

cation pi interaction; enhancement; non additivity; substitution effect

Indexed keywords

AB INITIO STUDY; AROMATIC RINGS; CARBON ATOMS; CATION-PI; ENERGY DECOMPOSITION; ENHANCING EFFECT; INTERACTION ENERGIES; LI ATOMS; NATURAL POPULATION ANALYSIS; NEGATIVE ELECTROSTATIC POTENTIAL; NON-ADDITIVITY; POSITION EFFECT; QUANTUM CHEMICAL CALCULATIONS; SUBSTITUTION EFFECT; TOTAL INTERACTION ENERGY;

AROMATIC COMPOUNDS; AROMATIZATION; ATOMS; BENZENE; CALCULATIONS; IMAGE ENHANCEMENT; POSITIVE IONS; QUANTUM CHEMISTRY;

LITHIUM;

EID: 84862951386     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2011.633107     Document Type: Article

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