Computational studies on sulfonamide drug molecules by density functional theory

Computational studies on sulfonamide drug molecules by density functional theory

This paper reports the complete theoretical investigation of Sulfonamide drugs namely Sulfadiazine (SDZ), Sulfamerazine (SMZ) and Sulfamethazine (SMZ) using the Density functional theory (DFT) at B3LYP, CAM-B3LYP and B3PW91 level of theories with 6-311++G(d,P) basis set. The geometrical parameters n...

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Bibliographic Details
Main Authors: K. Vibha, N.C. Prachalith, R. Annoji Reddy, M.N. Ravikantha, J. Thipperudrappa
Format: Article
Language:English
Published: Elsevier 2023-06-01
Series:Chemical Physics Impact
Subjects:
Density functional theory
FMO
MEP
NBO
NLO and VEDA
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022422000858

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http://www.sciencedirect.com/science/article/pii/S2667022422000858

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