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首页> 外文期刊>Bulletin of the Chemical Society of Japan >Ab Initio CASSCF Study on Doublet and Quartet States of 1,3,5-Tris(methylene)benzene and 1,3,5-Benzenetriamine Trication
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Ab Initio CASSCF Study on Doublet and Quartet States of 1,3,5-Tris(methylene)benzene and 1,3,5-Benzenetriamine Trication

机译：从头算CASSCF研究1,3,5-三（亚甲基）苯和1,3,5-苯三胺三阳离子的双峰和四重态

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摘要

Ab Initio CASSCF results of 1,3,5-tris(methylene)benzene (TMB) and 1,3,5-benzenetriamine trication (BTA~(3+)), which are model molecules of the actively researched triradicals with star-branched topology, are presented. This study included a geometry determination of the four low-lying states (~4A_1", ~4A_2, ~2A_2, ~2B_1) of TMB and BTA~(3+). The doublet-quartet splitting energies (△E(_D-Q)) of TMB and BTA~(3+) were calculated to be 12.7 and 3.1 kcal mol~(-1), respectively. Furthermore, the doublet-doublet splitting energies of TMB and BTA~(3+), which arise from a Jahn-Teller distortion of the doubly degenerate ~2E" state, were suitably estimated to be 2.5 and 6.8 kcal mol~(-1), respectively, due to obviation of the spin-contamination problem. As a result of configuration mixing, it was found that the doublet states for TMB and BTA~(3+) have to be represented at least by two configurations or more. In addition, the doublet states of TMB were regarded as being a doublet triradical, while those of BTA~(3+) were close to a doublet monoradical; associated with this result, the lowest doublet states of TMB and BTA~(3+) were found to be~2A_2 and ~2B_1, respectively.
机译：1,3,5-三（亚甲基）苯（TMB）和1,3,5-苯三胺三阳离子（BTA〜（3+））的Ab Initio CASSCF结果是星型支链的三基自由基的研究分子拓扑，介绍。这项研究包括对TMB和BTA〜（3+）的四个低洼状态（〜4A_1“，〜4A_2，〜2A_2，〜2B_1）的几何确定。双重四重态分裂能（△E（_D-Q ））的TMB和BTA〜（3+）分别计算为12.7和3.1 kcal mol〜（-1）。此外，TMB和BTA〜（3+）的双峰-双峰分裂能由由于避免了自旋污染问题，双简并的“〜2E”态的Jahn-Teller变形被适当地估计为分别为2.5和6.8kcal mol·（-1）。作为构型混合的结果，发现TMB和BTA_（3+）的双峰态必须至少由两种或更多种构型表示。另外，TMB的双态被认为是双态三基态，而BTA〜（3+）的态接近于双态单自由基。与此结果相关的是，TMB和BTA〜（3+）的最低双峰态分别为〜2A_2和〜2B_1。

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