Abstract

The results of quantum chemical calculations for isolated molecules of pentaammine-(5-cyano-2H-tetrazolato-N²)cobalt(III) perchlorate, pentaammine-(5-nitrotetrazolato-N²)cobalt(III) perchlorate, tetraammine-cis-bis(5-nitro-2H-tetrazolato-N²)cobalt(III) perchlorate, and tetraammine-cis-bis(1-methyl-5-aminotetrazolo-N³,N⁴)cobalt(III) perchlorate, as well as of the products of their possible initial decomposition stage were presented. The energetics and pathways of such reactions were determined. For the first time with the use of quantum chemical calculations it was shown that the decomposition of cobalt amminates can start with destruction of the tetrazole ligand and elimination of molecular nitrogen, rather than with dissociation of the coordinated ammonia molecule from the inner sphere of the cobalt(III) complex. The activation and dissociation energies of these processes were determined.

中文翻译：

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配体分解初期的机理对氨基（四）钴四唑盐配合物引发能力的影响

摘要

五胺-（5-氰基-2 H-四唑-N ²）高氯酸钴（III），五胺-（5-硝基四唑-N ²）高氯酸钴（III），四胺-顺式的分离分子的量子化学计算结果-双（5-硝基-2 H-四唑-N ²）高氯酸钴（III）和四胺-顺式-双（1-甲基-5-氨基^四唑-N ³，N ⁴介绍了高氯酸钴（III）以及可能的初始分解阶段的产物。确定了这种反应的能量和途径。首次使用量子化学计算表明，胺化钴的分解可以从破坏四唑配体和消除分子氮开始，而不是从钴的内球解离配位的氨分子开始（三）情结。确定了这些过程的活化能和离解能。