Search Results - "King, Bruce R."

Trivalent Polyhedra as Duals of Borane Deltahedra: From Molecular Endohedral Germanium Clusters to the Smallest Fullerenes by King, R Bruce

“…The duals of the most spherical borane deltahedra having from 6 to 16 vertices form a series of homologous spherical trivalent polyhedra with even numbers of…”
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Metal–Metal (MM) Bond Distances and Bond Orders in Binuclear Metal Complexes of the First Row Transition Metals Titanium Through Zinc by Duncan Lyngdoh, Richard H, Schaefer, Henry F, King, R. Bruce

“…This survey of metal–metal (MM) bond distances in binuclear complexes of the first row 3d-block elements reviews experimental and computational research on a…”
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Systematics of Atomic Orbital Hybridization of Coordination Polyhedra: Role of f Orbitals by King, R Bruce

“…The combination of atomic orbitals to form hybrid orbitals of special symmetries can be related to the individual orbital polynomials. Using this approach,…”
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Special issue on Organometallics, 2020 by Bruce King, R.

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Revisit of large-gap Si 16 clusters encapsulating group-IV metal atoms (Ti, Zr, Hf) by Wu, Xue, Zhou, Si, Huang, Xiaoming, Chen, Maodu, Bruce King, R, Zhao, Jijun

“…Doped clusters by Si cage encapsulating group-IV metal atoms (M@Si , M = Ti, Zr and Hf) are computationally investigated by both density functional theory…”
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Revisit of large‐gap Si16 clusters encapsulating group‐IV metal atoms (Ti, Zr, Hf) by Wu, Xue, Zhou, Si, Huang, Xiaoming, Chen, Maodu, Bruce King, R., Zhao, Jijun

“…Doped clusters by Si16 cage encapsulating group‐IV metal atoms (M@Si16, M = Ti, Zr and Hf) are computationally investigated by both density functional theory…”
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Spherical Aromaticity:  Recent Work on Fullerenes, Polyhedral Boranes, and Related Structures by Chen, Zhongfang, King, R. Bruce

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Evaluation of bonding, electron affinity, and optical properties of M@C 28 (M = Zr, Hf, Th, and U): Role of d- and f-orbitals in endohedral fullerenes from relativistic DFT calculations by Muñoz-Castro, Alvaro, Bruce King, R

“…The experimentally characterized endohedral metallic fullerenes involving the small C cage, has shown to be able to encapsulate zirconium, hafnium, and uranium…”
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Trinuclear and Tetranuclear Ruthenium Carbonyl Nitrosyls: Oxidation of a Carbonyl Ligand by an Adjacent Nitrosyl Ligand by Chen, Shengchun, Feng, Xuejun, Xie, Yaoming, King, R Bruce, Schaefer, Henry F

“…Trinuclear and tetranuclear ruthenium carbonyls of the types Ru (CO) (NO) , Ru (N)(CO) (NO), Ru (N) (CO) , Ru (N)(CO) (NCO), Ru (CO) (NCO)(NO), Ru (N)(CO)…”
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Prolate octahedral Ti2C4 clusters in binuclear cyclobutadiene titanium carbonyls by Tian, Yu, Chen, Wenqian, Yan, Jun, Chen, Xiaohong, Xie, Yaoming, Bruce King, R.

“…Prolate Ti2C4 octahedra with titanium atoms in polar positions are found in the lowest energy (C4H4)2Ti2(CO)n (n = 8, 7) structures. Low-energy (C4H4)2Ti2(CO)n…”
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Evaluation of bonding, electron affinity, and optical properties of M@C28 (M = Zr, Hf, Th, and U): Role of d‐ and f‐orbitals in endohedral fullerenes from relativistic DFT calculations by Muñoz‐Castro, Alvaro, Bruce King, R.

“…The experimentally characterized endohedral metallic fullerenes involving the small C28 cage, has shown to be able to encapsulate zirconium, hafnium, and…”
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Three-Dimensional Aromaticity in Polyhedral Boranes and Related Molecules by King, R. Bruce

“…Chemical bonding models based on graph theory or tensor surface harmonic theory demonstrate the analogy between the aromaticity in two-dimensional planar…”
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Single and double fluorine migration in third row transition metal dialkylaminodifluorosulfane complexes by Zhu, Yuanhuai, Li, Nan, Bruce King, R.

“…[Display omitted] Previous theoretical studies indicate that metal trifluorosulfane complexes are generally energetically disfavored with respect to fluorine…”
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Iron carbonyl complexes of a rigid chelating dicarbene: A density functional theory study by Bălăiu, Cosmin, Attia, Amr A.A., Lupan, Alexandru, Bruce King, R.

“…Density functional theory provides information on the structures and energetics of the iron carbonyl complexes (vegiMe)Fe(CO)n (n = 3, 2) and (vegiMe)Fe2(CO)n…”
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Carbon-hydrogen bond activation in bridging cyclobutadiene ligands in unsaturated binuclear vanadium carbonyl derivatives by Song, Chongyao, Liu, Qifa, Chen, Wenqian, Chen, Xiaohong, Jin, Rong, Du, Quan, Xie, Yaoming, King, R. Bruce

“…The structures and energetics of the binuclear cyclobutadiene vanadium carbonyls (C 4 H 4 ) 2 V 2 (CO) n ( n  = 8, 7, 6, 5, 4, 3, 2) have been investigated by…”
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1,3-Diphosphacyclobutadiene sandwich compounds as bidentate ligands in metal carbonyl chemistry: Binuclear chromium derivatives by Wan, Xin, Wang, Xuefeng, Chen, Xiaohong, Jin, Rong, Du, Quan, Xie, Yaoming, Bruce King, R.

“…The only low-energy Me2C2P2)2Cr2(CO)6 structure consists of a bidentate (η4-Me2C2P2)2Cr(CO)2 sandwich diphosphine ligand bonded to a Cr(CO)4 unit with a long…”
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Binuclear ethylenedithiolate iron carbonyls: A density functional theory study by Radu, Luana-Flavia, Attia, Amr A.A., Silaghi-Dumitrescu, Radu, Lupan, Alexandru, Bruce King, R.

“…The structures and energetics of the binuclear ethylenedithiolate iron carbonyls H2C2S2Fe2(CO)n (n = 8, 7, 6, 5, 4) have been studied using density functional…”
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Decarbonylation Products of Binuclear Methylphosphinidene Complexes of Cyclopentadienyliron Carbonyls: Triplet and Quintet Structures Are Favored Energetically over Singlet Structures with Iron–Iron Multiple Bonding by Rudenco, Oleg, Lupan, Alexandru, Silaghi-Dumitrescu, Radu, King, R. Bruce

“…The structures, energetics, and energetically preferred spin states of methylphosphinidene-bridged binuclear cyclopentadienyliron carbonyl complexes MePFe2(CO)…”
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Preference of three-electron donor boronyl groups over metal-metal multiple bonding in unsaturated binuclear manganese carbonyl boronyls: Comparison with isoelectronic binuclear chromium carbonyls by Chang, Yu, Li, Qian-Shu, Xie, Yaoming, Bruce King, R.

“…The lowest energy Mn2(BO)2(CO)n (n = 8, 7) structures differ from those of the isoelectronic Cr2(CO)n+2 owing to the greater basicity of the oxygen atoms in BO…”
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Tetracapped tetrahedral ruthenium-sulfur clusters related to iron-sulfur structural units in metalloenzymes by Lupan, Alexandru, Silaghi-Dumitrescu, Radu, King, R. Bruce

“…Tetracapped tetrahedral Ru4S4X4z structures (X = Cl, CN, SCH3; z = 0 to −4) analyzed with DFT, as cubanoid low-spin models for the Fe4S4 structural units in…”
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