Strain energies in cyclic oxygen On, n = 3-8
Strain energies in cyclic oxygen On, n = 3-8
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DOI：
10.1021/j100118a017
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发表时间：
1993-04
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影响因子：
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通讯作者：
Ming-rui Zhao;B. M. Gimarc
中科院分区：
文献类型：
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作者：
Ming-rui Zhao;B. M. Gimarc
We report the results of geometry-optimized ab initio SCF MO calculations of total energies and structures of O n rings, n=2-8, and H 2 O m chains, m=0-5, at RHF and MP2 levels using the 6-31G ** basis set. From the total energies we calculate O n strain energies on the basis of energy changes for several model reactions that convert O n rings into H 2 O m chains. We introduce a generalization of the homodesmotic reaction that we call the s-homodesmotic reaction, O n +nH 2 O s+1 →nH 2 O s+2 , where s=-1 is an isogyric reaction, s=0 is isodesmic, s=1 is homodesmotic, s=2 is hyperhomodesmotic, and so on
