Computational studies on ethylene addition to nickel bis(dithiolene). Academic Article

abstract

• The density functionals B3LYP, B3PW91, BMK, HSE06, LC-PBE, M05, M06, O3LYP, TPSS, -B97X, and -B97XD are used to optimize key transition states and intermediates for ethylene addition to Ni(edt)(2) (edt = S(2)C(2)H(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 -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.

authors

• Brothers, Ed
• Hall, Michael

published proceedings

• J Phys Chem A

author list (cited authors)

• Dang, L. i., Yang, X., Zhou, J., Brothers, E. N., & Hall, M. B.

citation count

• 36

complete list of authors

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

publication date

• January 2012

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory  Journal

keywords

• 1701 Psychology

PubMed Central ID

• 22070734

Digital Object Identifier (DOI)

• 10.1021/jp205971b

start page

• 476

end page

• 482

volume

• 116

issue

• 1

URL

• http://dx.doi.org/10.1021/jp205971b