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Experimental and Theoretical Studies of Co(CH_4)_x^+ with x = 1-4

Haynes, Chris L. and Armentrout, P. B. and Perry, Jason K. and Goddard, William A., III (1995) Experimental and Theoretical Studies of Co(CH_4)_x^+ with x = 1-4. Journal of Physical Chemistry, 99 (17). pp. 6340-6346. ISSN 0022-3654. doi:10.1021/j100017a013. https://resolver.caltech.edu/CaltechAUTHORS:20180525-113849310

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Abstract

The sequential bond energies of Co(CH_4)_x^+, x = 1-4, are determined experimentally and theoretically. Collision-induced dissociation studies conducted using a guided ion beam tandem mass spectrometer yield 0 K bond energies of D_o[Co^+-Xe] = 0.85 ± 0.07 eV, D_o[Co^+-CH_4] = 0.93 ± 0.06 eV, D_o[Co(CH_4)^+-CH_4] = 1.00 ± 0.05 eV, D_0[Co(CH_4)_2^+-CH_4] = 0.41 ± 0.05 eV, and D_o[Co(CH-4)_3^+-CH_4] = 0.67 ± 0.06 eV. These numbers are in excellent agreement with ab initio calculations which lead to values of D_e[Co^+-(CH_4)] = 0.93 eV, D_e[Co(CH_4)^+-CH_4] = 1.00 eV, D_e[Co(CH_4)_2+-CH_4] ≈ 0.40 eV, and D_e[Co(CH_4)_3^+-CH_4] ≈ 0.70 eV. We find that the nonmonotonic behavior in the sequential binding energies arises from changes in hybridization at the metal center as the third ligand is bound.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://dx.doi.org/10.1021/j100017a013DOIArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Alternate Title:Experimental and Theoretical Studies of Co(CH4)x+ with x = 1-4
Additional Information:© 1995 American Chemical Society. Received: November 7, 1994; In Final Form: February 20, 1995. J.K.P. was supported in part by a fellowship from BP America. This research is supported in part by the National Science Foundation, CHE-9221241 (P.B.A.) and CHE-9100284 (W.A.G.). Facilities of the Materials and Molecular Simulation Center were supported by grants from DOE/AICD, Allied-Signal, BP America, Asahi Chemical, Asahi Glass, Chevron Petroleum Technology Co., BF Goodrich, Teijin Ltd., Vestar, and Hughes Research Laboratories.
Funders:
Funding AgencyGrant Number
BP AmericaUNSPECIFIED
NSFCHE-9221241
NSFCHE-9100284
Department of Energy (DOE)UNSPECIFIED
Allied-SignalUNSPECIFIED
Asahi ChemicalUNSPECIFIED
Asahi GlassUNSPECIFIED
Chevron Petroleum Technology Co.UNSPECIFIED
BF GoodrichUNSPECIFIED
Teijin Ltd.UNSPECIFIED
VestarUNSPECIFIED
Hughes Research LaboratoriesUNSPECIFIED
Issue or Number:17
DOI:10.1021/j100017a013
Record Number:CaltechAUTHORS:20180525-113849310
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20180525-113849310
Official Citation:Experimental and Theoretical Studies of Co(CH4)x+ with x = 1-4 Chris L. Haynes, P. B. Armentrout, Jason K. Perry, and William A. Goddard III The Journal of Physical Chemistry 1995 99 (17), 6340-6346 DOI: 10.1021/j100017a013
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:86626
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:25 May 2018 20:10
Last Modified:15 Nov 2021 20:40

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