A computational analysis of electronic effects of borazine and its monosubstituted derivatives
Review articleOpen access

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.

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