Heterocyclic Compounds M¹M²E¹E²H₈
(M¹, M² = Al, Ga, In; E¹, E² = N, P, As): A Quantum Chemical
Study

A. Yu. Timoshkin

Chemistry Department, St. Petersburg State University, Universitetskii pr. 26, Staryi Petergof,
St. Petersburg, 198504 Russia

e-mail: alextim@AT11692.spb.edu

Received December 30, 2013

Abstract—Structural and thermodynamic characteristics of heteroelement inorganic heterocycles
M¹M²E¹E²H₈ (M¹, M² = Al, Ga, In; E¹, E² = N, P, As) were calculated by the density functional theory
B3LYP/LANL2DZ(d,p) method. It was shown that energetic characteristics of heterocycle dissociation pro-
cesses can be calculated by simple a additive scheme with the use of the average M–E bond energy. Dissociation
of heteroelement heterocycles into monomeric H₂MEH₂ molecules proceeds according to the hard–soft acid–
base (HSAB) concept.

DOI: 10.1134/S0036023614100209

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