The camparison of chemical hardness and molecular intraction in C6H12N-X (X: F,Cl,Br,OH) conformers

Some of the N-methylpiperidine derivatives can be made of a substance having an actionwhich inhibits the enzymatic activities of glycosidases. For example 2-N-substituted orunsubstituted-2-amino-5-methylpiperidine-3,4-diol can be utilized as an inhibitor to themetastasis of cancer cells, and chronic articular rheumatism[1].In this work, We used C6H12N-X (2-X-N-methylpiperidine) compounds with X=F,Cl,Br,OHand expected that C6H12N-X have been two distinguishable conformations: one axialposition, and the other equatorial position. The axial conformations were found to be morestable than the equatorial conformations. This study was carried out by density functiontheory at the B3LYP/6-311+G** level of theory in gas phases. We evaluated chemicalhardness with the value of the energy gap between the bonding orbitals. Also natural bondorbital (NBO) analysis provides an efficient method for studying intra and intermolecularbonding and interaction among bonds[2].