An Extended Multireference Study of the Singlet and Triplet States of the 9,10-didehydroanthracene Diradical
An Extended Multireference Study of the Singlet and Triplet States of the 9,10-didehydroanthracene Diradical
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DOI：
10.1021/acs.jpca.8b01233
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发表时间：
2018-04-12
影响因子：
2.9
通讯作者：
Parish, Carol A.
中科院分区：
文献类型：
--
作者：
Hu, Hui;Zhang, Boyi;Parish, Carol A.
9，10-二脱氢蒽是由苯并环化的10元烯二炔的Bergman环化产生的芳香族双自由基。它是一种1，4双自由基，类似于对苯炔。本文采用多参考方法（MR-CISD和MR-AQCC），在不同基组（cc-pVDZ和cc-pVTZ）和活性空间大小（CAS（2，2）到CAS（8，8））下，研究了9，10-二脱氢蒽基态的自旋态占据.在CAS（8，8）MR-AQCC/cc-pVDZ水平上，我们发现了一个双构型单重态，其绝热DEBT为6.13 kcal/mol.利用不成对电子密度布居和优势电子组态相互作用分析了9，10-二脱氢蒽双自由基的性质。
The 9,10-didehydroanthracene is an aromatic diradical produced by the Bergman cyclization of a benzannulated 10-membered enediyne. It is a 1,4 diradical, similar to p-benzyne. Here we study the spin state occupancy of the ground state of 9,10-didehydroanthracene by employing multireference methods (MR-CISD and MR-AQCC) with different basis sets (cc-pVDZ and cc-pVTZ) and active space sizes (CAS (2,2) through CAS (8,8)). At the CAS (8,8) MR-AQCC/cc-pVDZ level of theory, we find a two-configurational singlet ground state with an adiabatic DEBT of 6.13 kcal/mol. Unpaired electron density populations and dominant electronic configuration interactions were used to analyze the features of the 9,10-didehydroanthracene diradical.