NBO analysis

Modeling and Optimisation of Comlexity by the β-Cyclodextrin of an Organic Pollutant Model: m-Methyl Red

Studies of cyclodextrin chemistry using quantum chemical methods are mainly adopted to investigate the formation of the inclusion complex causing changes in the physicochemical properties of the cyclodextrin guest. In this paper, we conducted a computational modeling study of the inclusion complexes of β-cyclodextrin (β-CD) with m-Methyl Red (m-MR) by using parametric method 6 (PM6), the semi empirical molecular orbital calculations and the natural bond orbital method (NBO).