|
|
two and three-body interactions between co, h2o, and hclo4
|
|
|
|
|
نویسنده
|
hosseini marziyeh ,zabardasti abedien
|
منبع
|
iranian journal of chemistry and chemical engineering - 2018 - دوره : 37 - شماره : 6 - صفحه:169 -177
|
چکیده
|
Intermolecular interactions of different configurations in the hoclo3···co and hoclo3···h2o dyad and co···hoclo3···h2o triad systems have been studied at mp2/6- 311++g(2d,2p) computational level. molecular geometries, binding energies, cooperative energies, many-body interaction energies, and energy decomposition analysis (eda) were evaluated. the results reveal that the stability of cyclic triads is more than linear ones and in the order iv > iii > ii > i configurations. all of the triads have diminutive energy. red shifts of h-o stretching frequency for complexes involving hclo4 as hb-donor are predicted. the electronic properties of the complexes are analysed using parameters derived from the quantum theory of atoms in molecules (qtaim) methodology.
|
کلیدواژه
|
intermolecular interactions; cooperative; diminutive; many-body interaction energy; eda; qtaim
|
آدرس
|
lorestan university, faculty of science, department of chemistry, iran, lorestan university, faculty of science, faculty of science, department of chemistry, iran
|
پست الکترونیکی
|
zebardasti@yahoo.com
|
|
|
|
|
|
|
|
|
|
|
|
Authors
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|