Zobrazeno 1 - 10 of 37 pro vyhledávání: '"Volker Jonas"'
1
D3d Ground-State Structure of V(CO)6: A Combined Matrix Isolation and ab Initio Study of the Jahn−Teller Effect
Autor: Eduard Bernhardt, Volker Jonas, Jürgen Breidung, Walter Thiel, Michael Bühl, Helge Willner, Andreas Kornath
Publikováno v: The Journal of Physical Chemistry A. 107:859-868
Structures, relative energies, vibrational spectra, and ESR parameters of the 17e- molecule V(CO)6 in Oh, D3d, D4h, and D2h symmetry have been computed with density functional and high-level ab ini...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::758de2aca3d8af64fc7fe8e182bb97cc
https://doi.org/10.1021/jp021835u
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3
Implementation and refinement of the modified-conductorlike screening quantum mechanical solvation model at the MP2 level
Autor: Volker Jonas, Kim K. Baldridge
Publikováno v: The Journal of Chemical Physics. 113:7511-7518
A modified conductorlike screening continuum solvation model, implemented in the quantum chemistry program GAMESS, has been extended to second order perturbation theory (MP2). Two possible schemes have been considered: (a) the calculation of the MP2
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::07948da786bfcbd832aa200919edb642
https://doi.org/10.1063/1.1313789
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4
Ground state gas and solution phase conformational dynamics of polar processes: Furfural systems
Autor: Volker Jonas, Kim K. Baldridge, Alex D. Bain
Publikováno v: The Journal of Chemical Physics. 113:7519-7529
The conductorlike continuum solvation model, modified for ab initio in the quantum chemistry program GAMESS, implemented at the Moller–Plesset Order 2 (MP2) level of theory has been applied to a group of push–pull pyrrole systems to illustrate th
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4f27e1ec6ed37b12f1ba2721610008c7
https://doi.org/10.1063/1.1313790
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5
Bis(carbonyl)platinum(II) Derivatives: Molecular Structure of cis-Pt(CO)2(SO3F)2, Complete Vibrational Analysis of cis-Pt(CO)2Cl2, and Attempted Synthesis of cis-Pt(CO)2F2
Autor: Rudolf Wartchow, Friedhelm Aubke, Britta von Ahsen, and Volker Jonas, Helge Willner
Publikováno v: Inorganic Chemistry. 39:4424-4432
As part of a comprehensive study of square planar palladium(II) and platinum(II) carbonyl derivatives, the molecular structure of cis-Pt(CO)2(SO3F)2, the complete vibrational spectra of cis-Pt(CO)2...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::841669128f530794c088d223635ed7a6
https://doi.org/10.1021/ic000280j
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6
Syntheses, Molecular Structures, and Vibrational Spectra of Chloropentacarbonylrhodium(III) and -iridium(III) Undecafluorodiantimonate(V), [Rh(CO)5Cl][Sb2F11]2 and [Ir(CO)5Cl][Sb2F11]2: An Experimental and Density Functional Study
Autor: Walter Thiel, Volker Jonas, Christian Bach, Helge Willner, Rudolf Wartchow, Changqing Wang, James Trotter, Friedhelm Aubke, Steven J. Rettig
Publikováno v: Inorganic Chemistry. 39:1933-1942
The reactions of either bis(mu-chloro)tetracarbonyldirhodium(I), [Rh(CO)2(mu-Cl)]2, or chlorotricarbonyliridium(I), [Ir(CO)3Cl]n, in the conjugate Bronsted-Lewis superacid HF-SbF5 and in a CO atmosphere, produce [Rh(CO)5Cl][Sb2F11]2 or [Ir(CO)5Cl][Sb
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::864daa1dfeca1cbe4e7b0a598337f083
https://doi.org/10.1021/ic9911926
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8
The Tetrakis(carbonyl)dioxoosmium( VI ) Cation: trans ‐[OsO 2 (CO) 4 ] 2+
Autor: Eduard Bernhardt, Walter Thiel, Helge Willner, Volker Jonas, Friedhelm Aubke
Publikováno v: Angewandte Chemie International Edition. 39:168-171
Die erste Carbonylverbindung eines Ubergangsmetalls in der Oxidationsstufe +6 wurde durch reduktive Carbonylierung von OsO4 in SbF5 in Form des trans-[OsO2(CO)4]2+-Kations erhalten. Anhand umfangreicher IR-, NMR- und UV/Vis-spektroskopischer Charakte
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::15bc325926596f9ca79c2bc89d90514a
https://doi.org/10.1002/(sici)1521-3773(20000103)39:1<168::aid-anie168>3.0.co
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9
Trends in Molecular Geometries and Bond Strengths of the Homoleptic d10 Metal Carbonyl Cations [M(CO)n]x+ (Mx+=Cu+, Ag+, Au+, Zn2+, Cd2+, Hg2+;n=1-6): A Theoretical Study
Autor: Walter Thiel, Volker Jonas, Steven H. Strauss, Gernot Frenking, Anthony J. Lupinetti
Publikováno v: Chemistry - A European Journal. 5:2573-2583
Surprising trendsin the M–CO bond dissociation energies (see illustration; n = number of carbonyl ligands) are revealed by quantum chemical calculations for the title molecules. Analysis of the bonding interactions reveals an interplay of coulombic
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2852acd151a9f10a190c4ea95d6d7625
https://doi.org/10.1002/(sici)1521-3765(19990903)5:9<2573::aid-chem2573>3.0.co
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10
Symmetry Force Fields for Neutral and Ionic Transition Metal Carbonyl Complexes from Density Functional Theory
Autor: Walter Thiel, Volker Jonas
Publikováno v: The Journal of Physical Chemistry A. 103:1381-1393
Symmetry force fields for neutral and ionic transition metal carbonyl complexes have been derived on the basis of gradient-corrected density functional calculations using effective core potential wave functions in conjunction with polarized triple-ζ
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7fbbd7f689f43c0c26afa15e0f452f2d
https://doi.org/10.1021/jp983600h
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