An Extended Multireference Study of the Singlet and Triplet States of the 9,10-didehydroanthracene Diradical

作者：Hu, Hui; Zhang, Boyi; Luxon, Adam; Scott, Thais; Wang, Baoshan; Parish, Carol A.^*

来源：Journal of Physical Chemistry A, 2018, 122(14): 3688-3696.

DOI：10.1021/acs.jpca.8b01233

• HYDROGEN ABSTRACTION REACTIONS
• ORTHO-BENZYNE
• P-BENZYNE
• BERGMAN CYCLIZATION
• COUPLED-CLUSTER
• META-BENZYNE
• ANTITUMOR ANTIBIOTICS
• AB-INITIO
• NEOCARZINOSTATIN CHROMOPHORE
• EQUILIBRIUM GEOMETRIES

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.

• 出版日期2018-4-12
• 单位武汉大学