About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Publication
Inorganic Chemistry
Paper
Electronic Spectra and Structure of Bis(ethylene-1,2-dithiolato)nickel and Bis(propene-3-thione-1-thiolato)nickel
Abstract
The electronic ground states and spectra of Ni(S2C2H2)2 [bis(ethylene-1,2-dithiolato)Ni] and Ni(S2C3H3)2 [bis(propene-3-thione-1-thiolato)Ni] have been calculated with an INDO-type LCAO-MO CI program recently developed for treating systems containing transition-metal atoms. The ground-state descriptions obtained for these two compounds are consistent with the greater stability of Ni(S2C2H2)2 relative to Ni(S2C3H3)2 and also with the existence of mono- and dianions of the former. The electronic spectra of these compounds were assigned with utilization of extensive configuration interaction to describe the ground and excited states. The calculated transitions agree reasonably well with the energies and nature of the experimentally observed ones. In particular, low-energy transitions are found for Ni(S2C2H2)2, consistent with the observed spectra of Ni(S2C2R2)2-type compounds. These transitions are not found for Ni(S2C3R3)2, which is also in agreement with experiment. © 1982, American Chemical Society. All rights reserved.