A DFT Survey of the Effects of d-Electron Count and Metal Identity on the Activation and Functionalization of C-H Bonds for Mid to Late Transition Metals
Abstract
Not provided.
- Authors:
-
- University of North Texas, Department of Chemistry, Center for Advanced Scientific Computing and Modeling (CASCaM), 1155 Union Circle #305070 Denton, Texas 76203-5017 United States
- Publication Date:
- Research Org.:
- Univ. of North Texas, Denton, TX (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1537572
- DOE Contract Number:
- FG02-03ER15387
- Resource Type:
- Journal Article
- Journal Name:
- Israel Journal of Chemistry
- Additional Journal Information:
- Journal Volume: 57; Journal Issue: 10-11; Journal ID: ISSN 0021-2148
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- Chemistry
Citation Formats
Moulder, Catherine A., and Cundari, Thomas R. A DFT Survey of the Effects of d-Electron Count and Metal Identity on the Activation and Functionalization of C-H Bonds for Mid to Late Transition Metals. United States: N. p., 2017.
Web. doi:10.1002/ijch.201700066.
Moulder, Catherine A., & Cundari, Thomas R. A DFT Survey of the Effects of d-Electron Count and Metal Identity on the Activation and Functionalization of C-H Bonds for Mid to Late Transition Metals. United States. https://doi.org/10.1002/ijch.201700066
Moulder, Catherine A., and Cundari, Thomas R. 2017.
"A DFT Survey of the Effects of d-Electron Count and Metal Identity on the Activation and Functionalization of C-H Bonds for Mid to Late Transition Metals". United States. https://doi.org/10.1002/ijch.201700066.
@article{osti_1537572,
title = {A DFT Survey of the Effects of d-Electron Count and Metal Identity on the Activation and Functionalization of C-H Bonds for Mid to Late Transition Metals},
author = {Moulder, Catherine A. and Cundari, Thomas R.},
abstractNote = {Not provided.},
doi = {10.1002/ijch.201700066},
url = {https://www.osti.gov/biblio/1537572},
journal = {Israel Journal of Chemistry},
issn = {0021-2148},
number = 10-11,
volume = 57,
place = {United States},
year = {Thu Sep 21 00:00:00 EDT 2017},
month = {Thu Sep 21 00:00:00 EDT 2017}
}
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Works referenced in this record:
Transition Metal Complexation ofσ Bonds
journal, June 1993
- Crabtree, Robert H.
- Angewandte Chemie International Edition in English, Vol. 32, Issue 6
C–H Functionalization Reactivity of a Nickel–Imide
journal, June 2012
- Wiese, Stefan; McAfee, Jason L.; Pahls, Dale R.
- Journal of the American Chemical Society, Vol. 134, Issue 24
Theoretical Study of Two Possible Side Reactions for Reductive Functionalization of 3d Metal–Methyl Complexes by Hydroxide Ion: Deprotonation and Metal–Methyl Bond Dissociation
journal, March 2016
- Fallah, Hengameh; Horng, Floyd; Cundari, Thomas R.
- Organometallics, Vol. 35, Issue 7
Coordination-Number Dependence of Reactivity in an Imidoiron(III) Complex
journal, October 2006
- Eckert, Nathan A.; Vaddadi, Sridhar; Stoian, Sebastian
- Angewandte Chemie, Vol. 118, Issue 41
Copper-Nitrene Complexes in Catalytic CH Amination
journal, December 2008
- Badiei, Yosra M.; Dinescu, Adriana; Dai, Xuliang
- Angewandte Chemie International Edition, Vol. 47, Issue 51
Rhodium-Catalyzed C−C Bond Formation via Heteroatom-Directed C−H Bond Activation
journal, February 2010
- Colby, Denise A.; Bergman, Robert G.; Ellman, Jonathan A.
- Chemical Reviews, Vol. 110, Issue 2
The activation strain model of chemical reactivity
journal, January 2010
- van Zeist, Willem-Jan; Bickelhaupt, F. Matthias
- Organic & Biomolecular Chemistry, Vol. 8, Issue 14
Which DFT Functional Performs Well in the Calculation of Methylcobalamin? Comparison of the B3LYP and BP86 Functionals and Evaluation of the Impact of Empirical Dispersion Correction
journal, August 2011
- Hirao, Hajime
- The Journal of Physical Chemistry A, Vol. 115, Issue 33
Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms
journal, December 1984
- Stevens, Walter J.; Basch, Harold; Krauss, Morris
- The Journal of Chemical Physics, Vol. 81, Issue 12
Selective Intermolecular Carbon-Hydrogen Bond Activation by Synthetic Metal Complexes in Homogeneous Solution
journal, March 1995
- Arndtsen, Bruce A.; Bergman, Robert G.; Mobley, T. Andrew
- Accounts of Chemical Research, Vol. 28, Issue 3
Formation of Ammonia from an Iron Nitrido Complex
journal, April 2009
- Scepaniak, Jeremiah J.; Young, Jessica A.; Bontchev, Ranko P.
- Angewandte Chemie, Vol. 121, Issue 17
A comparison of the Simmons-Smith reaction with carbenoids to nitrenoids and oxenoids
journal, March 2015
- Khani, Sarah Karbalaei; Cundari, Thomas R.
- Computational and Theoretical Chemistry, Vol. 1056
Comparative Insight into Electronic Properties and Reactivities toward C–H Bond Activation by Iron(IV)–Nitrido, Iron(IV)–Oxo, and Iron(IV)–Sulfido Complexes: A Theoretical Investigation
journal, February 2013
- Tang, Hao; Guan, Jia; Liu, Huiling
- Inorganic Chemistry, Vol. 52, Issue 5
Elimination and Activation of Methane and Larger Hydrocarbons
journal, January 1996
- Cundari, Thomas R.; Matsunaga, Nikita; Moody, Eddie W.
- The Journal of Physical Chemistry, Vol. 100, Issue 16
Getting Down to Earth: The Renaissance of Catalysis with Abundant Metals
journal, August 2015
- Chirik, Paul; Morris, Robert
- Accounts of Chemical Research, Vol. 48, Issue 9
Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons
journal, August 1967
- Clementi, E.; Raimondi, D. L.; Reinhardt, W. P.
- The Journal of Chemical Physics, Vol. 47, Issue 4
Carbon−Hydrogen Bond Activation by Titanium Imido Complexes. Computational Evidence for the Role of Alkane Adducts in Selective C−H Activation
journal, February 2002
- Cundari, Thomas R.; Klinckman, Thomas R.; Wolczanski, Peter T.
- Journal of the American Chemical Society, Vol. 124, Issue 7
The Steric Nature of the Bite Angle
journal, June 2009
- van Zeist, Willem-Jan; Visser, Ruud; Bickelhaupt, F. Matthias
- Chemistry - A European Journal, Vol. 15, Issue 25
Carbon-hydrogen activation in completely saturated hydrocarbons: direct observation of M + R-H .fwdarw. M(R)(H)
journal, January 1982
- Janowicz, Andrew H.; Bergman, Robert G.
- Journal of the American Chemical Society, Vol. 104, Issue 1
Methane vs benzene activation via transient tantalum amido-imido complex tert-Bu3SiNHTa(:NSiBu3-tert)2: structure of (py)2MeTa(:NSiBu3-tert)2
journal, January 1993
- Schaller, Christopher P.; Wolczanski, Peter T.
- Inorganic Chemistry, Vol. 32, Issue 2
Computational Study of Methane Activation by TpRe(CO) 2 and CpRe(CO) 2 with a Stereoelectronic Comparison of Cyclopentadienyl and Scorpionate Ligands
journal, May 2003
- Bergman, Robert G.; Cundari, Thomas R.; Gillespie, Aaron M.
- Organometallics, Vol. 22, Issue 11
Activation of Alkanes with Organotransition Metal Complexes
journal, March 1984
- Bergman, R. G.
- Science, Vol. 223, Issue 4639
Oxidative addition of rhodium to alkane carbon-hydrogen bonds: enhancement in selectivity and alkyl group functionalization
journal, March 1984
- Periana, Roy A.; Bergman, Robert G.
- Organometallics, Vol. 3, Issue 3
Hydrocarbon Bond Dissociation Energies
journal, October 1982
- McMillen, D. F.; Golden, D. M.
- Annual Review of Physical Chemistry, Vol. 33, Issue 1
Methane activation by d0 and d2 imidos: effects of d orbital occupation and comparison of [2 + 2] and oxidative addition
journal, December 1993
- Cundari, Thomas R.
- Organometallics, Vol. 12, Issue 12
5d Metal(IV) Imide Complexes. The Impact (or Lack Thereof) of d-Orbital Occupation on Methane Activation and Functionalization
journal, February 2017
- Moulder, Catherine A.; Cundari, Thomas R.
- Inorganic Chemistry, Vol. 56, Issue 4
Activation of C−H Bonds by Metal Complexes
journal, December 1997
- Shilov, Alexander E.; Shul'pin, Georgiy B.
- Chemical Reviews, Vol. 97, Issue 8