Citation: Zheng Ting CAI, Ci Ran LI, Re Qin ZHANG. A DV-X_α QUANTUM CHEMICAL STUDY OF THE LEWIS ACIDITY SCALE OF BORON TRIHALIDES BX_a(X=F,C1,Br,I)[J]. Chinese Chemical Letters, ;1995, 6(11): 987-990. shu

A DV-X_α QUANTUM CHEMICAL STUDY OF THE LEWIS ACIDITY SCALE OF BORON TRIHALIDES BX_a(X=F,C1,Br,I)

a Department of Chemistry, Shandong University, Jinan 250100;
b Physics Department, Shandong Unversity, Jinan 250100

Received Date: 10 March 1995

Fund Project: We are grateful to Professor Shenxiu Xiao for supplying us the DV-X_α calulation program. Project supported by the National Natural Science Foundation of China.

The Lewis acidity scale of boron trihalides BX_a(X=F,Cl,Br,I) has been studied by the quantum chemicsl DV-X_α approach.The dipole moments,LUMO energies and the nature of chemical bonds for these molecules have been carried out based on their density of states and orbital populations.A satisfactory interpretation of the experimental acid strength order of boron trihalides can be obtained from our calculated results.
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