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Singlet-triplet gaps in substituted carbenes predicted from block-correlated coupled cluster method

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Abstract

The block correlated coupled cluster (BCCC) method, with the complete active-space self-consistent-field (CASSCF) reference function, has been applied to investigating the singlet-triplet gaps in several substituted carbenes including four halocarbenes (CHCl, CF2, CCl2, and CBr2) and two hydroxycarbenes (CHOH and C(OH)2). A comparison of our results with the experimental data and other theoretical estimates shows that the present approach can provide quantitative descriptions for all the studied carbenes. It is demonstrated that the CAS-BCCC method is a promising theoretical tool for calculating the electronic structures of diradicals.

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Authors and Affiliations

  1. Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210093, China

    Jun Shen, Tao Fang & Shuhua Li

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  1. Jun Shen
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  2. Tao Fang
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  3. Shuhua Li
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Correspondence to Shuhua Li.

Additional information

Supported by the National Natural Science Foundation of China (Grant Nos. 20625309 and 20433020), the National Basic Research Program (Grant No. 2004CB719901), the Ministry of Education of China (Grant No. NCET-04-0450), and Fok Ying Tong Education Foundation (Grant No. 91014)

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Shen, J., Fang, T. & Li, S. Singlet-triplet gaps in substituted carbenes predicted from block-correlated coupled cluster method. Sci. China Ser. B-Chem. 51, 1197–1202 (2008). https://doi.org/10.1007/s11426-008-0139-8

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  • DOI: https://doi.org/10.1007/s11426-008-0139-8

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