A semiempirical quantum chemical testing of thermodynamic and molecular properties of arsenic compounds

By the PM3 methods, standard values of entropy, heats and Gibbs energies of formation, first ionization potentials and dipole moments of the molecules have been computed for 65 inorganic and organic arsenic compounds. Linear dependences P-exper = bP(theor) (where P is any of the mentioned properties ) have been stated, allowing a priori evaluation of thermodynamic and molec ular characteristics of As-containing substances. It has been shown that fo r arsine the PM3 method overestimates gaseous-phase proton affinity not mor e than by 10%. Triphenylarsinedichloride existence in benzene solution in t he form of trigonal bipyramid with two axial chlorine atoms has been conclu ded. (C) 2000 Elsevier Science B.V. All rights reserved.