An Effective Core Potential Study of Transition-Metal Chalcogenides. 1. Molecular Structure

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This article discusses an effective core potential study of transition-metal chalcogenides O, S, Se, and Te.

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12 p.

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Benson, Michael T.; Cundari, Thomas R., 1964-; Lim, Soon J.; Nguyen, Hoang D. & Pierce-Beaver, Karen May 1994.

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This article discusses an effective core potential study of transition-metal chalcogenides O, S, Se, and Te.

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12 p.

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Reprinted with permission from the Journal of the American Chemical Society. Copyright 1994 American Chemical Society.

Abstract: A structural analysis is reported of roughly 150 transition-metal (TM)-chalcogenido complexes in a variety of chemical environments. With few exceptions, agreement between calculated and experimental geometries is excellent. The research provides convincing evidence that computational methods employed are adequately describing the bonding in these diverse TM complexes. Interesting trends in relative TMCh (Rмсh-Rмсh) bond lengths are found. Experimental and computational data show that other than the zirconocene-and halfnocene-oxos there is similar behavior in relative bond lengths for widely varying TM-chalcogenido complexes. Relative bond lengths versus oxo (S-O, Se-O, and Te-O) in group IVB metallocenes tend to be larger than for other families of complexes and show less variation among the heavier chalcogens (Se-S, Te-S, and Te-Se). Analysis of localized wave functions for Cp₂ZrCh point to a greater contribution from a singly-bonded Zr-Ch structure (relative to Zr=Ch) when Ch is O compared to heavier chalcogens. Taken together, the data suggest that there is a fundamental difference in the Zr-oxo (and Hf-oxo) bond in relation to heavier chalcogens, consistent with recent experimental data. In previous studies of multiply bonded TM complexes the authors have focused on the ability of ECPs to make computations feasible for complexes incorporating even the heaviest transition metals. The present work also evaluates ECP methods for heavier main group (MG) elements. The chalcogens (CH) O, S, Se, and Te are included in this study.

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  • Journal of the American Chemical Society, 1994, Washington DC: American Chemical Society, pp. 3955-3966

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  • Publication Title: Journal of the American Chemical Society
  • Volume: 116
  • Issue: 9
  • Page Start: 3955
  • Page End: 3966
  • Peer Reviewed: Yes

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  • May 1994

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  • Oct. 9, 2012, 10:02 a.m.

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  • July 18, 2013, 12:56 p.m.

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Benson, Michael T.; Cundari, Thomas R., 1964-; Lim, Soon J.; Nguyen, Hoang D. & Pierce-Beaver, Karen. An Effective Core Potential Study of Transition-Metal Chalcogenides. 1. Molecular Structure, article, May 1994; [Washington, DC]. (digital.library.unt.edu/ark:/67531/metadc107778/: accessed December 11, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.