Back to Search
Start Over
Computational Studies on Ethylene Addition to Nickel Bis(dithiolene).
- Source :
-
Journal of Physical Chemistry A . Jan2012, Vol. 116 Issue 1, p476-482. 4p. - Publication Year :
- 2012
-
Abstract
- 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 = S2C2H2). 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 10895639
- Volume :
- 116
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- Journal of Physical Chemistry A
- Publication Type :
- Academic Journal
- Accession number :
- 71929586
- Full Text :
- https://doi.org/10.1021/jp205971b