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Theoretical study of tetramethyldiarsine-chalcogen derivatives. Heats of formation and molecular orbital calculations


Reference:

Silaghi-Dumitrescu, L., Pascu, S., Silaghi-Dumitrescu, I. and Haiduc, I., 1997. Theoretical study of tetramethyldiarsine-chalcogen derivatives. Heats of formation and molecular orbital calculations. Revue Roumaine De Chimie, 42 (9), pp. 747-752.

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Abstract

The heats of formation for Me2As-X-AsMe2, Me2As(Y)XAsMe2 and Me2As(Y)XAs(Y)Me-2 (where X, Y = O and/or S) and their relative thermodynamic stabilities were estimated using PM3 method. The ab initio method was used to evaluate the heats of formation of cis and trans isomers of Me2As(S)SAs(O)Me-2. Coordination behaviour and reactivity towards electrophiles and nucleophiles is discussed based on the calculations and the visualisation of the molecular orbitals using the CACAO program (Computer Aided Composition of Atomic Orbitals).

Details

Item Type Articles
CreatorsSilaghi-Dumitrescu, L., Pascu, S., Silaghi-Dumitrescu, I. and Haiduc, I.
DepartmentsFaculty of Science > Chemistry
RefereedYes
StatusPublished
ID Code27360

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