local reactivity descriptors;
separability;
condensed Fukai functions;
molecular interactions;
D O I:
10.1007/BF02708355
中图分类号:
O6 [化学];
学科分类号:
0703 ;
摘要:
The size-dependence of different local reactivity descriptors of dimer A(2) and AB type of systems is discussed. We derive analytic results of these descriptors calculated using finite difference approximation. In particular, we studied Fukui functions, relative electrophilicity and relative nucleophilicity, local softness and local philicity. The results are explained using the example of the dimer of BH3NH3.
机构:
Univ Ljubljana, Fac Math & Phys, Jadranska 19, Ljubljana 1000, Slovenia
Inst Math Phys & Mech, Jadranska 19, Ljubljana 1000, SloveniaUniv Ljubljana, Fac Math & Phys, Jadranska 19, Ljubljana 1000, Slovenia
Kandic, M.
Vavpetic, A.
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机构:
Univ Ljubljana, Fac Math & Phys, Jadranska 19, Ljubljana 1000, Slovenia
Inst Math Phys & Mech, Jadranska 19, Ljubljana 1000, SloveniaUniv Ljubljana, Fac Math & Phys, Jadranska 19, Ljubljana 1000, Slovenia