Structure and stabilities of (HA1NH)n (n?=?2–4) |
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Authors: | Xianyang Chen Chongde Li Tao Wu Tianyang Yao Guanzhi Ju |
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Institution: | (1) State Key Laboratory of Coordination Chemistry, Coordination Chemistry Institute and Department of Chemistry, Nanjing University, Nanjing 210093, People's Republic of China State Key Laboratory of Crystatal Materials, Shandong University, Jinan 350100, P.R. China, CN |
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Abstract: | Ab initio molecular electronic structure methods have been used to study the relative stability of the planar inorganic ring
(HAlNH)n (n = 2–4) during homodesmotic and monomer polymerization reactions. Optimized geometries, frequencies and energies through
restricted Hartree-Fock/6-31G* are reported, and energies at the self-consistent field optimized geometries including M?ller-Plesset
fourth perturbation theory with single, double and quadruple excitation (MP4SDQ) corrections are also reported for both reactions.
Homodesmotic reactions with MP4SDQ −28.5 kcal/mol for (AlN)2, 1.9 kcal/mol for (AlN)3 and −0.97 kcal/mol for (AlN)4. On analysing a π-molecular orbitals diagram, only one, three and three strongly bonding π-molecular orbitals exist for the
planar four-, six- and eight-membered AlN rings, respectively.
Received: 9 March 1998 / Accepted: 19 March 1998 / Published online: 23 June 1998 |
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Keywords: | : Stability Resonance energy (HA1NH)n (n = 2 4) |
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