Semi-empirical calculations on bis-halomethyl sulfides. A comparison of the structures and other parameters by MNDO, AM1 and PM3 methods

ELSEVIER SCIENCE SA

Año: 1995 vol. 70 p. 9 - 9

Semi-empirical (MNDO, AM1 and PM3) calculations of geometry, heats of formation, ionization potential and dipole moments have been made of bis-halomethyl sulfides of the type R1SR3 (where R1 = CH3 or CF3 and R3 = CH3, CH2Cl, CHCl2, CCl3, CFCl2, CF2Cl and CF3). Because of the lack of experimental data for some molecules, no detailed comparisons have been made between experimental and calculated date. The geometric parameters have been cross-checked with available experimental values and variations along the series. They have also been compared with molecules having similar structures such as ethers and propanes. The conformaion are not well reproduced by any of the three methods in which the ge