TY - JOUR
T1 - Theoretical study of tetramethyldiarsine-chalcogen derivatives. Heats of formation and molecular orbital calculations
AU - Silaghi-Dumitrescu, L
AU - Pascu, Sofia
AU - Silaghi-Dumitrescu, I
AU - Haiduc, I
PY - 1997
Y1 - 1997
N2 - 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).
AB - 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).
M3 - Article
SN - 0035-3930
VL - 42
SP - 747
EP - 752
JO - Revue Roumaine De Chimie
JF - Revue Roumaine De Chimie
IS - 9
ER -