Theoretical study of unusual Bis(amino) (2,4,6-tri-t-butylphenyl)borane B(NH2)2NHAr)

Abstract

Theoretical study of unusual Bis(amino)(2,4,6-tri-t-butylphenyl)borane (B(NH₂)₂NHAr) which is formed from BCl₂NHAr and an excess of liquid ammonia has been carried out.  This compound has trigonal planar boron atom with two B─NH₂ bonds has a no significant change, B─N(9) and B─N(10) are 1.471 Å, 1.450 Å respectively and each longer than the B─NHAr (B─ N(7), which is equal to 1.480 Å, so the three B─N bonds are non-equivalent. The most interesting part (BN₃) moiety in this compound is planar and formed an angle with the aromatic ring plane. The bond lengths, bond angles, dihedral angles and close contact of atoms were showed variable results and the conjugation was also affect the results. Internal coordinate was also calculated. Molecular mechanics MM2 properties were calculated due to high Van der Waals (VDW) interactions, some terms were not computed. MM2 minimization were calculated, the results indicated that the minimization was done successfully.

Key words: Internal coordinate, molecular mechanics, unusual boron amide