Showing papers by "Saraswathi Vishveshwara published in 1984"
TL;DR: In this paper, the potential energy surfaces for both systems have been constructed and compared with those of methanediol and dimethoxymethane, respectively, and the potential function V (o 1 ) using a three-term truncated Fourier expression has been made.
Abstract: Difluoromethanediol and difluorodimethoxymethane systems have been investigated by ab initio molecular orbital methods using STO-3G and 4-31G basis sets. The potential energy surfaces for both systems have been constructed and compared with those of methanediol and dimethoxymethane, respectively. Difluoromethanediol favours (180°, 0°) as the minimum energy conformation whereas difluorodimethoxymethane favours (180°, 60°). However, after bond angle optimization difluorodimethoxymethane favours (180°, 180°) conformation. A comparison of the minimum energy conformations of phosphates, sulfates and methanediol with that of difluoromethanediol has been made. Bond length optimization reveals very short CF and CO bonds in difluoromethanediol. Decomposition of the potential function V (o 1 ) using a three-term truncated Fourier expression shows that the V 1 term becomes less important in difluoromethanediol, when compared with the methanediol system.