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

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

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

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

3 Citations (SciVal)

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 language	English
Pages (from-to)	747-752
Number of pages	6
Journal	Revue Roumaine De Chimie
Volume	42
Issue number	9
Publication status	Published - 1997

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title = "Theoretical study of tetramethyldiarsine-chalcogen derivatives. Heats of formation and molecular orbital calculations",

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).",

author = "L Silaghi-Dumitrescu and Sofia Pascu and I Silaghi-Dumitrescu and I Haiduc",

year = "1997",

language = "English",

volume = "42",

pages = "747--752",

journal = "Revue Roumaine De Chimie",

issn = "0035-3930",

publisher = "Editions de l'Academie Republique Populaire",

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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 -

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

Abstract

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