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Issue 13, 1997
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About the aromaticity ofAl2N3H5


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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Article type: Paper
DOI: 10.1039/A608189D
Citation: J. Chem. Soc., Dalton Trans., 1997,0, 2373-2376

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    About the aromaticity of Al2N3H5

    L. Nyulászi, J. Chem. Soc., Dalton Trans., 1997, 0, 2373
    DOI: 10.1039/A608189D

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