The conformational stability of mono-substituted six membered cyclic hydronitrogens
(N6H5X) are investigated with the aid of electronic structure calculations. One or both
hydrogens adjacent to the substituent bearing nitrogen move to the equatorial position to
attain the global minimum depending on the electronegativity of X. For example, strongly
electronegative substituent like F pushes both the adjacent hydrogens into equatorial
position, whereas covalent bond forming amino group prefers both the hydrogens to be in …