K
Kevin S. Boland
Researcher at Los Alamos National Laboratory
Publications - 28
Citations - 1407
Kevin S. Boland is an academic researcher from Los Alamos National Laboratory. The author has contributed to research in topics: Absorption spectroscopy & Density functional theory. The author has an hindex of 18, co-authored 28 publications receiving 1205 citations. Previous affiliations of Kevin S. Boland include Environmental Molecular Sciences Laboratory.
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Journal ArticleDOI
Determining Relative f and d Orbital Contributions to M–Cl Covalency in MCl62– (M = Ti, Zr, Hf, U) and UOCl5– Using Cl K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory
Stefan G. Minasian,Jason M. Keith,Enrique R. Batista,Kevin S. Boland,David Clark,Steven D. Conradson,Stosh A. Kozimor,Richard L. Martin,Daniel E. Schwarz,David K. Shuh,Gregory L. Wagner,Marianne P. Wilkerson,Laura E. Wolfsberg,Ping Yang +13 more
TL;DR: Chlorine K-edge X-ray absorption spectroscopy and ground-state and time-dependent hybrid density functional theory were used to probe the electronic structures of O(h)-MCl(6)(2-) and C(4v)-UOCl(5)(-) to determine the relative contributions of valence 3d, 4d, 5d, 6d, and 5f orbitals in M-Cl bonding.
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Covalency in lanthanides. An X-ray absorption spectroscopy and density functional theory study of LnCl6(x-) (x = 3, 2).
Matthias W. Löble,Jason M. Keith,Jason M. Keith,Alison B. Altman,S. Chantal E. Stieber,Enrique R. Batista,Kevin S. Boland,Steven D. Conradson,David Clark,Juan S. Lezama Pacheco,Stosh A. Kozimor,Richard L. Martin,Stefan G. Minasian,Angela C. Olson,Brian L. Scott,David K. Shuh,Tolek Tyliszczak,Marianne P. Wilkerson,Ralph A. Zehnder +18 more
TL;DR: Surprising 4f- and 5d-orbital participation in covalent bonding is presented in the context of recent studies on both tetravalent transition metal and actinide hexahalides, MCl6(2-) (M = Ti, Zr, Hf, U).
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Trends in covalency for d- and f-element metallocene dichlorides identified using chlorine K-edge X-ray absorption spectroscopy and time-dependent density functional theory.
Stosh A. Kozimor,Ping Yang,Enrique R. Batista,Kevin S. Boland,Carol J. Burns,David Clark,Steven D. Conradson,Richard L. Martin,Marianne P. Wilkerson,Laura E. Wolfsberg +9 more
TL;DR: Results show that the orbital mixing for the d-block compounds slightly decreases in covalency with increasing principal quantum number, in the order Ti > Zr approximately = Hf, and that uranium displays approximately half the covalent orbital mixing of transition elements.
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New evidence for 5f covalency in actinocenes determined from carbon K-edge XAS and electronic structure theory
Stefan G. Minasian,Stefan G. Minasian,Jason M. Keith,Enrique R. Batista,Kevin S. Boland,David Clark,Stosh A. Kozimor,Richard L. Martin,David K. Shuh,Tolek Tyliszczak +9 more
TL;DR: The first experimental evidence for extensive ϕ-orbital interactions has been provided by the C K-edge X-ray absorption spectra (XAS) analysis of thorocene and uranocene as discussed by the authors.
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Synthesis, characterization, and multielectron reduction chemistry of uranium supported by redox-active α-diimine ligands.
Steven J. Kraft,Ursula J. Williams,Scott R. Daly,Eric J. Schelter,Stosh A. Kozimor,Kevin S. Boland,James M. Kikkawa,William P. Forrest,Christin N. Christensen,Daniel E. Schwarz,Phillip E. Fanwick,David Clark,S. D. Conradson,Suzanne C. Bart +13 more
TL;DR: Characterization by electronic absorption spectroscopy shows weak, sharp transitions in the near-IR region of the spectrum and, in combination with the crystallographic data, is consistent with the formulation that tetravalent uranium ions are present and supported by ene-diamide ligands.