Computational studies on ethylene addition to nickel bis(dithiolene)

Li Dang, Xinzheng Yang, Jia Zhou, Edward N. Brothers, Michael B. Hall

Research output: Contribution to journalArticle

29 Citations (Scopus)


The density functionals B3LYP, B3PW91, BMK, HSE06, LC-ωPBE, M05, M06, O3LYP, TPSS, ω-B97X, and ω-B97XD are used to optimize key transition states and intermediates for ethylene addition to Ni(edt) 2 (edt = S 2C 2H 2). The efficacy of the basis sets 6-31G, 6-31++G, cc-pVDZ, aug-cc-pVDZ, cc-pVTZ, and aug-cc-pVTZ is also examined. The geometric parameters optimized with different basis sets and density functionals are similar and agree well with experimental values. The ω-B97XD functional gives relative energies closest to those from CCSD, while M06 and HSE06 yield results close to those from CCSD(T). CASSCF and CASSCF-PT2 calculation results are also given. Variation of the relative energies from different density functionals appears to arise, in part, from the multireference character of this system, as confirmed by the T1 diagnostic and CASSCF calculations.

Original languageEnglish
Pages (from-to)476-482
Number of pages7
JournalJournal of Physical Chemistry A
Issue number1
Publication statusPublished - 12 Jan 2012


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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