Quantum chemical calculations on thioridazine

✍ Scribed by Joyce J. Kaufman; Ellen Kerman

• Publisher: John Wiley and Sons
• Year: 1976
• Tongue: English
• Weight: 359 KB
• Volume: 10
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560100402

✦ Synopsis

Abstract

Quantum chemical CNDO/2 calculations for the conformational preference of the side chain of thioridazine as a function of angle indicated the crystallographically determined structure gave the lowest energy. There is also a small region of conformational flexibility within the first 90° of rotation of the side chain. This is commensurate with the results which we had obtained previously for our similar calculations for promazine and its Cl and CF~3~ derivatives, perazine and its Cl and CF~3~ derivatives, and for the hypothetical hitherto unknown N‐piperidinopromazine and its Cl and CF~3~ derivatives. The conformational profile of thioridazine resembles that of the perazines. The calculated gross atomic populations on the alkyl nitrogen in thioridazine was within the range we had previously found necessary for neuroleptic activity.