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

L Silaghi-Dumitrescu, Sofia Pascu, I Silaghi-Dumitrescu, I Haiduc

Research output: Contribution to journalArticle

2 Citations (Scopus)

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).
Original languageEnglish
Pages (from-to)747-752
Number of pages6
JournalRevue Roumaine De Chimie
Volume42
Issue number9
Publication statusPublished - 1997

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Chalcogens
Orbital calculations
Molecular orbitals
Derivatives
Nucleophiles
Isomers
Computer program listings
Thermodynamic stability
Visualization
Chemical analysis
Hot Temperature

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Theoretical study of tetramethyldiarsine-chalcogen derivatives. Heats of formation and molecular orbital calculations. / Silaghi-Dumitrescu, L; Pascu, Sofia; Silaghi-Dumitrescu, I; Haiduc, I.

In: Revue Roumaine De Chimie, Vol. 42, No. 9, 1997, p. 747-752.

Research output: Contribution to journalArticle

Silaghi-Dumitrescu, L ; Pascu, Sofia ; Silaghi-Dumitrescu, I ; Haiduc, I. / Theoretical study of tetramethyldiarsine-chalcogen derivatives. Heats of formation and molecular orbital calculations. In: Revue Roumaine De Chimie. 1997 ; Vol. 42, No. 9. pp. 747-752.
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AU - Haiduc, I

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