Theoretical determination of structural parameters for s-triazine and some derivatives. Comparison between ab initio and semi-empirical calculations

✍ Scribed by S. Creuzet; J. Langlet

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 420 KB
• Volume: 208
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)87181-2

✦ Synopsis

The structures of r-triazine and some derivatives have been determined by ab initio computations with the 6-3 1 G and Dunning basis sets augmented by polarization functions. The effect of addition of the polarization functions as well as correlation effects, using a Meller-Plesset procedure, is analyzed. Comparison is made with experimental data and other calculations available from the literature. Basis set effects are evaluated. Moreover, a comparison is made with semi-empirical calculations using the Ah41 method. Such semi-empirical methods are widely used for the study of compounds of biological or chemical interest and such a comparison provides an evaluation of the approximation involved in these methods.