THEORETICAL-STUDY OF TETRAMETHYLDIARSINE-CHALCOGEN DERIVATIVES - HEATS OF FORMATION AND MOLECULAR-ORBITAL CALCULATIONS

Authors
SILAGHIDUMITRESCU L PASCU S SILAGHIDUMITRESCU I HAIDUC I
Citation
L. Silaghidumitrescu et al., THEORETICAL-STUDY OF TETRAMETHYLDIARSINE-CHALCOGEN DERIVATIVES - HEATS OF FORMATION AND MOLECULAR-ORBITAL CALCULATIONS, Revue Roumaine de Chimie, 42(9), 1997, pp. 747-752
Citations number
16
Journal title
Revue Roumaine de Chimie → ACNP
ISSN journal
00353930
Volume
42
Issue
9
Year of publication
1997
Pages
747 - 752
Database
ISI
SICI code
0035-3930(1997)42:9<747:TOTD-H>2.0.ZU;2-R
Abstract
The heats of formation for Me2As-X-AsMe2, Me2As(Y)XAsMe2 and Me2As(Y)X As(Y)Me-2 (where X, Y = O and/or S) and their relative thermodynamic s tabilities were estimated using PM3 method. The ab initio method was u sed to evaluate the heats of formation of cis and trans isomers of Me2 As(S)SAs(O)Me-2. Coordination behaviour and reactivity towards electro philes and nucleophiles is discussed based on the calculations and the visualisation of the molecular orbitals using the CACAO program (Comp uter Aided Composition of Atomic Orbitals).