Comprehensive study on the topological properties of 5-Amino-2-Methyl Benzene Sulfonamide involving inter and intra molecular hydrogen bonds

Abstract

Abstract Density functional calculations with Becke’s three parameter hybrid method using the correlation functional of Lee, Yang and Parr were carried out for the molecule 5-Amino-2-Methyl Benzene Sulfonamide with 6-311G++(d,p) basis set. Attention has been paid to explain one of the most fascinating observation of C–H⋯O and C–H⋯N intra molecular hydrogen bonds. Effect of C–H⋯O hydrogen bond interactions on the C–H bond length was analyzed. The network of inter and intra molecular hydrogen bonds was systematically investigated. Bader’s AIM theory was used to perform the topological study of electron density. Criteria for hydrogen bonding are comprehensively reviewed for each hydrogen bond revealed, and the concept of improper blue shift hydrogen bonding is addressed.