Zobrazeno 1 - 10
of 93
pro vyhledávání: '"Roger L. DeKock"'
Publikováno v:
Chemical Physics Letters. 547:120-126
We employ the Slater–Zener model to relate effective atomic radius to ionization energy: r e = na 0 I H / I ¯ v ; n is the principal quantum number of the valence shell, a0 is the Bohr radius, IH is the ionization energy of the hydrogen atom, and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c3bc72e0d0cb8b614c765ba8fc73a0d7
https://doi.org/10.1016/j.cplett.2012.07.072
https://doi.org/10.1016/j.cplett.2012.07.072
Autor:
Roger L. DeKock, Brandon J. Burkhart
Publikováno v:
Computational and Theoretical Chemistry. 994:1-5
The binuclear complex [Ir 2 (CH 3 )(CO) 2 (dppm) 2 ] + (dppm = Ph 2 PCH 2 PPh 2 ) coordinates the olefins of 1,3-butadiene and catalyzes double geminal C–H activation via a proposed fluxional hydride migration. Using DFT computational studies, we e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::483e686191821df7077565d97eec6d36
https://doi.org/10.1016/j.comptc.2012.05.024
https://doi.org/10.1016/j.comptc.2012.05.024
Autor:
Carolyn E. Anderson, Sarah Z. Tasker, Richard J. Staples, Roger L. DeKock, Benjamin M. Brandsen, Keun Ah Ryu, Gregory S. Snapper
Publikováno v:
Organic Letters. 13:6224-6227
A new method for the synthesis of β-iodo N-alkenyl 2-pyridones from substituted 2-propargyloxypyridines has been discovered . These compounds present a unique complement of orthogonal functionality and structural characteristics that are unavailable
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f47bb07cd817889448ad562a45b5271
https://doi.org/10.1021/ol202679t
https://doi.org/10.1021/ol202679t
Publikováno v:
Theoretical Chemistry Accounts. 130:871-881
We have performed theoretical studies on sixteen molecular cubes for both (NH3·HCl)(H2O)6 and (NH3·HF)(H2O)6. We use an empirical gauge, based upon the N–H and H–X bond lengths, to categorize the degree to which the cubes are neutral adduct or
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fdb19e21aaf5be179fd59dae9dd149ed
https://doi.org/10.1007/s00214-011-1032-7
https://doi.org/10.1007/s00214-011-1032-7
Publikováno v:
Organometallics. 30:5196-5201
The recently synthesized tris(μ-1,3,5,7-cyclooctatetraene)triiron, Fe3(C8H8)3, was investigated by DFT computational studies. In the gas phase, the cluster adopts C3h symmetry and pseudo-η3:η5 hapt...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ba1b6d25909c183ec9d47025a9d0cb14
https://doi.org/10.1021/om200561x
https://doi.org/10.1021/om200561x
Autor:
Douglas A. Vander Griend, Mark N. Vander Wal, Jarred J. Bultema, Roger L. DeKock, Brandon J. Burkhart, Ryan J. Martinie
Publikováno v:
Journal of Chemical Education. 88:1094-1097
The traditional chemical approaches, Lewis electron dot structures and molecular orbital theory, predict the relative bond orders of boron monofluoride, carbon monoxide, and dinitrogen to be BF < CO < N2. This is quantified by quantum mechanical, the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::89cfcb26cc8fbc55cb20a468a1f5dc77
https://doi.org/10.1021/ed100758t
https://doi.org/10.1021/ed100758t
Publikováno v:
Journal of Chemical Education. 90:1177-1179
Nearly 100 years ago de Donder introduced the term “extent of reaction”, ξ. We build on that work by defining the concept of reagent extrema for an arbitrary chemical reaction, aA + bB ⇄ yY + zZ. The central equation is ξi = −ni,0/νi. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ced51e52e118e37cb2b904a37ee1f541
https://doi.org/10.1021/ed400069d
https://doi.org/10.1021/ed400069d
Autor:
Roger L. DeKock, Wesley D. Allen, Henry F. Schaefer, Daniel B. Lawson, Adam R. Bonner, Stanisław A. Kucharski, Piotr Piecuch, Michael J. McGuire, Sandra L. Laursen, Karol Kowalski, Monika Musiał, Steven A. Spronk
Publikováno v:
The Journal of Physical Chemistry A. 108:2893-2903
This paper reports the theoretical results of a thorough, state-of-the-art, coupled-cluster, renormalized coupled-cluster, and vibrational study on the molecule imine peroxide, HNOO, in its trans conformation. This molecule is isoelectronic with ozon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::27ac8aadf73d2cb1bd7d7f273d813620
https://doi.org/10.1021/jp036809q
https://doi.org/10.1021/jp036809q
Publikováno v:
Bickelhaupt, F M, DeKock, R L & Baerends, E J 2002, ' The Short N−F Bond in N 2 F + and How Pauli Repulsion Influences Bond Lengths. Theoretical Study of N 2 X +, NF 3 X +, and NH 3 X + (X = F, H) ', Journal of the American Chemical Society, vol. 124, no. 7, pp. 1500-1505 . https://doi.org/10.1021/ja0117837
Journal of the American Chemical Society, 124(7), 1500-1505. American Chemical Society
Journal of the American Chemical Society, 124(7), 1500-1505. American Chemical Society
Exceptionally short N−F bond distances of only 1.217 Å (crystal) and 1.246 Å (gas phase) have been reported for N2F+, making it the shortest N−F bond ever observed. To trace the origin of this structural phenomenon, we have analyzed the model s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b8b5eb4fa63afc986d508bff2f8b7bb8
https://doi.org/10.1021/ja0117837
https://doi.org/10.1021/ja0117837
Autor:
Karl J. Jalkanen, Robert McDonald, Frederick H. Antwi-Nsiah, Justin G. Pruis, Jeffrey R. Torkelson, Roger L. DeKock, Martin R. Cowie
Publikováno v:
Journal of the American Chemical Society. 121:3666-3683
The reaction of [Ir2(CO)3(dppm)2] (dppm = Ph2PCH2PPh2) with methyl triflate yields the methylene-bridged hydride [Ir2H(CO)3(μ-CH2)(dppm)2][CF3SO3] (2), in which the hydride and methylene hydrogens are rapidly scrambling at ambient temperature. Under
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dfbe6003da3fdf32152ad23178095fc7
https://doi.org/10.1021/ja983525o
https://doi.org/10.1021/ja983525o