About the aromaticity of Al2N3H5
Abstract
Ab initio quantum-chemical calculations showed that the
Al
2
N
3
H
5
ring is not planar, mainly as a
result of the repulsion of the neighbouring nitrogen lone pairs. The
planar structure, which is a saddle point on the potential energy
surface, however, is 1.01 kcal mol
-1
less stable at the
CCSD(T)/6-311 + G(2D)//MP2/6-311 + G(2D)
+ ZPE level of theory than the minimum-energy structure.
According to energy criteria, the aromaticity of the molecule is small,
if any. The geometric criteria on the other hand were shown to be
useless in the prediction of aromaticity in this case.
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