M. Chollet-krugler et al., Efficiency of the MNDO-PM3 method to describe the geometric and electronicstructure of 1,2-dithiole-3-thiones and 1,2-dithiole-3-ones, PHOSPHOR SU, 166, 2000, pp. 27-44
Citations number
36
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS
In order to validate the PM3 semi-empirical calculation method for the stud
y of electronic and geometric structures of a dithiolethiones and a dithiol
ones series, we compared:
the experimental dipole moments of 22 dithiolethiones and 10 dithiolones wi
th those calculated by PM3,
the experimental bond lengths determined by X-ray of 5 dithiolethiones with
the calculated ones.
Finally, we used more elaborate calculation methods such as nb initio HF/6-
31G* and density functional theory (DFT) B3LYP in order to confirm the net
charge distributions calculated by the PM3 method.
Results are satisfactory PM3 calculations provide a simple, efficient and r
apid methodology study of the structure of a large number of molecules belo
nging to the same series.