Výsledky vyhledávání - "Daniel J, Grant"

X-ray Crystal Structure of Thorium Tetrahydroborate, Th(BH4)4, and Computational Studies of An(BH4)4 (An = Th, U)

Autor: Andrew C. Dunbar, Gregory S. Girolami, Daniel J. Grant, Joseph C. Wright

Publikováno v: Inorganic Chemistry. 60:12489-12497

The crystal structure of Th(BH4)4 is described. Two of the four BH4- ions are terminal and tridentate (κ3), whereas the other two bridge between neighboring ThIV centers in a κ2,κ2 (i.e., bis-bidentate) fashion. Thus, each thorium center is bound

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0654b09c597fb18e384fb7393a011c59
https://doi.org/10.1021/acs.inorgchem.1c01710

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Actinide Metallocene Hydride Chemistry: C–H Activation in Tetramethylcyclopentadienyl Ligands to Form [μ-η5-C5Me3H(CH2)-κC]2– Tuck-over Ligands in a Tetrathorium Octahydride Complex

Autor: Joseph W. Ziller, Daniel J. Grant, Justin R. Walensky, Nathan A. Siladke, Michael K. Takase, William J. Evans, Laura Gagliardi, Christopher L. Webster

Publikováno v: Organometallics. 32:6522-6531

Hydrogenolysis of the dimethyl actinide metal- locenes (C5Me4SiMe3)2UMe2 and (C5Me4H)2AnMe2 (An = Th, U) was examined for comparison with the hydrogenolysis of (C5Me5)2AnMe2 that forms the hydrides ((C5Me5)2ThH2)2, ((C5Me5)2UH2)2, and ((C5Me5)2UH)2.

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https://doi.org/10.1021/om4008482

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Differentiating between Trivalent Lanthanides and Actinides

Autor: Matthew J. Polinski, Eric M. Villa, Evgeny V. Alekseev, Wulf Depmeier, Shuao Wang, Daniel J. Grant, Thomas E. Albrecht-Schmitt, Laura Gagliardi, Justin N. Cross

Publikováno v: Journal of the American Chemical Society. 134:10682-10692

The reactions of LnCl(3) with molten boric acid result in the formation of Ln[B(4)O(6)(OH)(2)Cl] (Ln = La-Nd), Ln(4)[B(18)O(25)(OH)(13)Cl(3)] (Ln = Sm, Eu), or Ln[B(6)O(9)(OH)(3)] (Ln = Y, Eu-Lu). The reactions of AnCl(3) (An = Pu, Am, Cm) with molte

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e3a3d3fbfbe3835d2a53bbdf3d93e4e
https://doi.org/10.1021/ja303804r

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Heats of Formation of MHxCly (M = Si, P, As, Sb) Compounds and Main Group Fluorides from High Level Electronic Structure Calculations

Autor: David A. Dixon, Daniel J. Grant, David Feller, Monica Vasiliu

Publikováno v: The Journal of Physical Chemistry A. 116:3717-3727

Atomization energies at 0 K and heats of formation at 0 and 298 K are predicted for the MH(x)Cl(y) compounds (M = Si, P, As, and Sb) and for a number of trivalent, tetravalent, and pentavalent fluorides (SbF(3), BiF(3), GeF(4), SnF(4), PbF(4), AsF(5)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3c421cd5b9659bfb675af7f6db70dabe
https://doi.org/10.1021/jp2119229

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Uranium and Thorium Hydride Complexes as Multielectron Reductants: A Combined Neutron Diffraction and Quantum Chemical Study

Autor: William J. Evans, Robert Bau, Matthias J. Gutmann, Kevin A. Miller, Timothy Stewart, Laura Gagliardi, Garry J. McIntyre, Sax A. Mason, Daniel J. Grant

Publikováno v: Inorganic Chemistry. 51:3613-3624

The unusual uranium reaction system in which uranium(4+) and uranium(3+) hydrides interconvert by formal bimetallic reductive elimination and oxidative addition reactions, [(C(5)Me(5))(2)UH(2)](2) (1) ⇌ [(C(5)Me(5))(2)UH](2) (2) + H(2), was studied

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c9fe2fbd818437e863da6527d64d178f
https://doi.org/10.1021/ic202503h

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F+ and F− Affinities of Simple NxFy and OxFy Compounds

Autor: Daniel J. Grant, Monica Vasiliu, David A. Dixon, Karl O. Christe, Tsang-Hsiu Wang

Publikováno v: Inorganic Chemistry. 50:1914-1925

Atomization energies at 0 K and heats of formation at 0 and 298 K are predicted for the neutral and ionic N(x)F(y) and O(x)F(y) systems using coupled cluster theory with single and double excitations and including a perturbative triples correction (C

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https://doi.org/10.1021/ic102310v

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Dinitrogen Difluoride Chemistry. Improved Syntheses of cis- and trans-N2F2, Synthesis and Characterization of N2F+Sn2F9−, Ordered Crystal Structure of N2F+Sb2F11−, High-Level Electronic Structure Calculations of cis-N2F2, trans-N2F2, F2N═N, and N2F+, and Mechanism of the trans−cis Isomerization of N2F2

Autor: Tsang-Hsiu Wang, Daniel J. Grant, Fook S. Tham, Karl O. Christe, William W. Wilson, Vandana Vij, David A. Dixon, Ralf Haiges, Ashwani Vij

Publikováno v: Inorganic Chemistry. 49:6823-6833

N(2)F(+) salts are important precursors in the synthesis of N(5)(+) compounds, and better methods are reported for their larger scale production. A new, marginally stable N(2)F(+) salt, N(2)F(+)Sn(2)F(9)(-), was prepared and characterized. An ordered

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1f9491764a71bf54c287efdcaa6656e8
https://doi.org/10.1021/ic100471s

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Heats of Formation of XeF3+, XeF3−, XeF5+, XeF7+, XeF7−, and XeF8 from High Level Electronic Structure Calculations

Autor: Tsang-Hsiu Wang, Daniel J. Grant, Karl O. Christe, David A. Dixon

Publikováno v: Inorganic Chemistry. 49:261-270

Atomization energies at 0 K and heats of formation at 0 and 298 K are predicted for XeF(3)(+), XeF(3)(-), XeF(5)(+), XeF(7)(+), XeF(7)(-), and XeF(8) from coupled cluster theory (CCSD(T)) calculations with effective core potential correlation-consist

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https://doi.org/10.1021/ic901956g

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Heats of Formation of the H1,2OmSn (m, n = 0−3) Molecules from Electronic Structure Calculations

Autor: Daniel J. Grant, Joseph S. Francisco, David A. Dixon, Kirk A. Peterson, David Feller

Publikováno v: The Journal of Physical Chemistry A. 113:11343-11353

Atomization energies at 0 K and heats of formation at 0 and 298 K are predicted from high level ab initio electronic structure calculations using the coupled cluster CCSD(T) method with augmented correlation-consistent basis sets extrapolated to the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8e52b9cca0832df9a641edf4ed40130
https://doi.org/10.1021/jp905847e

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Fundamental Thermochemical Properties of Ammonia Borane and Dehydrogenated Derivatives (BNHn, n = 0−6)

Autor: David A. Dixon, Daniel J. Grant, Minh Tho Nguyen, Myrna H. Matus

Publikováno v: The Journal of Physical Chemistry C. 113:16553-16560

The heats of formation for BN, HBNH, H2BNH2, and H3BNH3 and their radicals, anions, cations, and protonated species were predicted using the CCSD(T) method with correlation consistent basis sets extrapolated to the complete basis set and core−valen

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https://doi.org/10.1021/jp905318y

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