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A computational analysis of electronic effects of borazine and its monosubstituted derivatives

Keerthi Jayasuriya - No affiliation found

1991/11/15 Full-length article DOI: 10.1016/0166-1280(91)80028-7 Journal: Journal of Molecular Structure: THEOCHEM

Abstract:

AbstractThe effect of several subtituent groups on the borazine ring has been investigated by an ab initio molecular orbital (SCF) method at the 6-31G level. The optimized geometry was used to calculate the molecular electrostatic potential of these structures at the 6-31G level. The negative potentials generated near the B-H protons suggest that these protons are more easily substituted than the N-H protons in borazine. The magnitude of the negative potential near the B-H protons decreases in the order OH > F > NO2, reflecting their varying electron-withdrawing ability. Both the methyl and amino groups tend to increase this negative potential indicating their electron-donating ability.