On the conformational analysis of (CH3)3M (M = N, P, CH, SiH) molecules: CNDO/2 calculations versus experimental data. LEM or calder conformation?

✍ Scribed by M. Corosine; F. Crasnier; M.-C. Labarre; J.-F. Labarre; C. Leibovici

• Publisher: Elsevier Science
• Year: 1973
• Tongue: English
• Weight: 394 KB
• Volume: 20
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(73)85232-7

✦ Synopsis

CNDO/Z calculations are performed for the homogeneous series of (CH$+l compounds (hI = N, P, CH. SiH) in order to determine the molecular equilibrium conformation.

In agreement with available experimental data for the amine, the phosphine and the sihne, the theoretical energy minimum is found for the (60,60,60) -so-c;lUed tE5Iconformation in which each methyl group is staggered with respect to the two opposite (hf -C) bonds. The same LEbI conformation is predicted to be theoretically preferred for the isobutane molecule, this result being very sensitive to the "Csv or not" quality of the methyl groups. The values of optimized C.\lC angles, rotational barriers and dipole moments are well reproduced.