Combined Ab initio SCF and Molecular Mechanics Studies of Propionic and Isobutyric Acids and Their Indole Derivatives Related to the Phytohormone Auxin (Indole-3-acetic Acid)

摘要

Detailed conformational analyses of propionic and isobutyric acids were performed to contribute to a better understanding of the ste- reochemical characteristics of biologically active indole-3-aliphatic acids. The studies are based on ab initio SCF (RHF/6-31G~*) and molecular mechanics (force fields used: MM2, MM3, CFF91, AM- BER, CVFF, ESFF) methods. The results obtained with the CFF91 and MM3 force fields revealed the best agreement with the experi- mental values and those from ab inito calculations.