Secondary Hydrogen Isotope Effects on the Structure and Stability of Cation-pi Complexes (Cation = Li+, Na+, K+ and pi = Acetylene, Ethylene, Benzene)

作者：Moreno Diego V; Gonzalez Sergio A; Reyes Andres^*

来源：Journal of Physical Chemistry A, 2010, 114(34): 9231-9236.

DOI：10.1021/jp103314p

Secondary hydrogen isotope effects on the geometries, electronic wave functions and binding energies of cation-pi complexes (cation = Li+, Na+, K+ and pi = acetylene, ethylene, benzene) are investigated with NEO/HF and NEO/MP2 methods. These methods determine both electronic and nuclear wave functions simultaneously. Our results show that an increase of the hydrogen nuclear mass leads to the elongation of the cation-pi bond distance and the decrease in its binding energy. An explanation to this behavior is given in terms of the changes in the pi-molecule electronic structure and electrostatic potential induced by isotopic substitutions.

• 出版日期2010-9-2