Zobrazeno 1 - 10 of 67 pro vyhledávání: '"PAUL V. R. SCHLEYER"'
1
Theoretical Study of Complexes of Closo-Borane, Alane, and Gallane Anions with Cations of Light Metals Inside and Outside of Icosahedral Clusters [A12H122-] (A = B, Al, and Ga)
Autor: Dmitry O. Charkin, Damian Moran, Paul v. R. Schleyer, O. P. Charkin, Nina M. Klimenko, Alexander M. Mebel
Publikováno v: The Journal of Physical Chemistry A. 106:11594-11602
Systematic B3LYP/6-31G* and B3LYP/6-311+G* calculations have been performed for families of closo-borane, alane, and gallane clusters consisting of A12H122- (A = B, Al, and Ga) cages with endohedral or exohedral Ln+ metal cations (Ln+ = Li+, Na+, Cu+
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d93c4e9d821be2cc3e921ad2fbd12f4e
https://doi.org/10.1021/jp021407o
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2
Ab Initio MO Study of Diverse Si3H3+Isomers
Autor: Paul v. R. Schleyer, Eluvathingal D. Jemmis, Gantasala Naga Srinivas, Anatoli Korkin
Publikováno v: The Journal of Physical Chemistry A. 103:11034-11039
Structures and energies of many Si 3 H 3 + isomers were investigated theoretically at the MP2/6-31G ∗ level. The global minimum was the classical aromatic planar D 3h structure (5). Isodesmic equations indicate the resonance stabilization energy to
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f72bfd056a69f4f7c57ed404cca52a7d
https://doi.org/10.1021/jp9917300
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3
The thermodynamic stabilities of tricyclic tetraene C12H12 hydrocarbons
Autor: Yaoming Xie, Paul v. R. Schleyer, Henry F. Schaefer, Chaeho Pak, Holger F. Bettinger
Publikováno v: Scopus-Elsevier
The thermodynamic stabilities and heats of formation of tricyclic C12H12 tetraenes 1–6 as well as of a truncated tetrahedron hydrocarbon isomer 7 were computed by various density functional methods in conjunction with a polarized double-ζ basis se
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77eb1b05cffa93356e6a94ec3061b8a3
https://doi.org/10.1039/a905221f
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4
Dicarbaheteroborane Chemistry. Representatives of Two Eleven-Vertex Dicarbaazaundecaborane Families: nido-10,7,8-NC2B8H11, Its N-Substituted Derivatives, and arachno-1,8,11-NC2B8H13
Autor: Matthias Hofmann, Bohumil Štíbr, Jaromír Plešek, Paul v. R. Schleyer, Drahomír Hnyk, John D. Kennedy, Tomáš Jelínek, Stanislav Hermanek
Publikováno v: Inorganic Chemistry. 37:3902-3909
Treatment of an acidified solution of the [nido-7,8-C2B9H12]- anion (1-) with NaNO2 at 0 °C in the presence of benzene resulted in the formation of two eleven-vertex azadicarbaboranes, nido-10,7,8-NC2B8H11 (2) and arachno-1,8,11-NC2B8H13(3), isolate
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e391d670d05a7c6390673e69531a8090
https://doi.org/10.1021/ic971526w
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5
Aromaticity and Antiaromaticity in Oligocyclic Annelated Five-Membered Ring Systems
Autor: Haijun Jiao, Tosja Zywietz, Paul v. R. Schleyer,‡ and, Armin de Meijere
Publikováno v: The Journal of Organic Chemistry. 63:3417-3422
The aromaticity and antiaromaticity of oligocyclic annelated five-membered ring systems, pentalene (1), acepentalene (2), dicyclopenta[cd,gh]pentalene (3), and related compounds, have been evaluated computationally using density functional theory (B3
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::375f1c53a5a7a807b53cfdb420dbf389
https://doi.org/10.1021/jo980089f
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6
The Remarkably Stabilized Trilithiocyclopropenium Ion, C3Li3+, and Its Relatives
Autor: Govindan Subramanian, Paul v. R. Schleyer, Eluvathingal D. Jemmis, and Alexander J. Kos
Publikováno v: Journal of the American Chemical Society. 119:9504-9512
The structures and energies of lithiated cyclopropenyl cations and their acyclic isomers (C3H3-nLin+, n = 0−3) have been calculated employing ab initio MO (HF/6-31G*) and density functional theory (DFT, Becke3LYP/6-311+G*) methods. The cyclic isome
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d1bd4ce70f30c727fcee2bd8b63fb5aa
https://doi.org/10.1021/ja970589a
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7
Empirical force field andab initio calculations on allyl cations
Autor: Paul v. R. Schleyer, Timothy Clark, Bernd Reindl
Publikováno v: Journal of Computational Chemistry. 18:533-551
Allyl cation geometries optimized using an extended version of MMP2, newly parameterized for localized and delocalized classical cations, compare favorably with those obtained at the MP2(full) /6–31G* level. Hence, the force field should provide go
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f39c78548d1410dc4a23b3126b33061d
https://doi.org/10.1002/(sici)1096-987x(199703)18:4<533::aid-jcc7>3.0.co
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10
Exotic Structures of Si2B2H4
Autor: Govindan Subramanian, Eluvathingal D. Jemmis, Anatoli A. Korkin, Matthias Hofmann, Paul v. R. Schleyer
Publikováno v: The Journal of Physical Chemistry A. 101:919-925
The potential energy surface of Si2B2H4, explored ab initio at the MP2/6-31G* and density functional theory, Becke3LYP/6-311+G** levels, is rich in detail. Twelve minima were found out of the 39 st...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3769b4e98001cffe149d720fb096ff24
https://doi.org/10.1021/jp961933d
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