Collect. Czech. Chem. Commun. 1990, 55, 869-889
https://doi.org/10.1135/cccc19900869

Properties and reactivity of first and second row hydrides. Introductory remarks, isomerizations, and inversion barriers of the AH2, AH3, AH4 and related systems

Rudolf Zahradníka, Zdeněk Havlasb, B. Andes Hess, Jr.c and Pavel Hobzab

a The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 182 23 Prague 8, Czechoslovakia
b Institute of Organic Chemistry and Biochemistry, Czechoslovak Academy of Sciences, 166 10 Prague 6
c Department of Chemistry, Vanderbilt University, Nashville, TN 37235, U.S.A.

Individual author index pages


Other CCCC articles of these authors

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  • Adam Pecina, Ondřej Přenosil, Jindřich Fanfrlík, Jan Řezáč, Jaroslav Granatier, Pavel Hobza* and Martin Lepšík*
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    2011, Vol. 76, Issue 5, pp. 457–479 [Abstract]
  • Martin Lepšík, Martin Srnec, Drahomír Hnyk, Bohumír Grüner, Jaromír Plešek, Zdeněk Havlas and Lubomír Rulíšek*
    exo-Substituent effects in halogenated icosahedral (B12H122–) and octahedral (B6H62–) closo-borane skeletons: chemical reactivity studied by experimental and quantum chemical methods
    2009, Vol. 74, Issue 1, pp. 1–27 [Abstract]
  • Lidia Smentek* and B. Andes Hess, Jr.
    Conformational Analysis of Eu(III)-(Ethylenedinitrilo)tetrakis(methylphosphonates) (EDTMP)
    2008, Vol. 73, Issue 11, pp. 1437–1456 [Abstract]
  • Jan Řezáč, Petr Jurečka, Kevin E. Riley, Jiří Černý, Haydee Valdes, Kristýna Pluháčková, Karel Berka, Tomáš Řezáč, Michal Pitoňák, Jiří Vondrášek and Pavel Hobza*
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    2008, Vol. 73, Issue 10, pp. 1261–1270 [Abstract] [Full text pdf]
  • Jan Řezáč, Karel Berka, Dominik Horinek, Pavel Hobza* and Jiří Vondrášek*
    The Stabilization Energy of the GLU-LYS Salt Bridge in the Protein/Water Environment: Correlated Quantum Chemical ab initio, DFT and Empirical Potential Studies
    2008, Vol. 73, Issue 6-7, pp. 921–936 [Abstract]
  • Weizhou Wang and Pavel Hobza*
    Application of Berlin's Theorem to Bond-Length Changes in Isolated Molecules and Red- and Blue-Shifting H-Bonded Clusters
    2008, Vol. 73, Issue 6-7, pp. 862–872 [Abstract]
  • B. Andes Hess, Jr.* and Lidia Smentek
    The Concerted Nature of the Enzymatic Cyclization of Rings A-D of Squalene to Hopene
    2008, Vol. 73, Issue 6-7, pp. 786–794 [Abstract]
  • Jan Řezáč and Pavel Hobza*
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    2008, Vol. 73, Issue 2, pp. 161–174 [Abstract]
  • Pavel Hobza*, Rudolf Zahradník and Klaus Müller-Dethlefs*
    The World of Non-Covalent Interactions: 2006
    2006, Vol. 71, Issue 4, pp. 443–531 [Abstract] [Full text pdf]
  • Jindřich Fanfrlík, Jaroslav Rejnek, Michal Hanus and Pavel Hobza*
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    2005, Vol. 70, Issue 11, pp. 1756–1768 [Abstract]
  • Rudolf Zahradník, Martin Srnec and Zdeněk Havlas*
    Electronic Spectra of Conjugated Polyynes, Cumulenes and Related Systems: A Theoretical Study
    2005, Vol. 70, Issue 5, pp. 559–578 [Abstract]
  • Daniel Svozil*, Pavel Jungwirth and Zdeněk Havlas
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    2004, Vol. 69, Issue 7, pp. 1395–1428 [Abstract]
  • B. Andes Hess, Jr.
    Formation of Ring A in the Biosynthesis of Hopanoids from Squalene. A Density Functional Study
    2004, Vol. 69, Issue 1, pp. 261–266 [Abstract]
  • Zdeněk Havlas*, Mojmír Kývala and Josef Michl
    Spin-Orbit Coupling in Biradicals. 4. Zero-Field Splitting in Triplet Nitrenes, Phosphinidenes, and Arsinidenes
    2003, Vol. 68, Issue 12, pp. 2335–2343 [Abstract]
  • Jiří Šponer* and Pavel Hobza*
    Molecular Interactions of Nucleic Acid Bases. A Review of Quantum-Chemical Studies
    2003, Vol. 68, Issue 12, pp. 2231–2282 [Abstract]
  • B. Andes Hess, Jr.
    On the Concerted Ring Opening of Protonated Squalene Oxide and A-Ring Formation in the Biosynthesis of Lanosterol
    2003, Vol. 68, Issue 1, pp. 202–210 [Abstract]
  • Zdeněk Havlas* and Hans Bock
    Enhanced Long-Range Si···N Interactions in Organosilicon Cations. A Theoretical Study
    2001, Vol. 66, Issue 3, pp. 473–482 [Abstract]
  • Josef Růžička, Ludvík Streinz*, David Šaman, Zdeněk Havlas, Zdeněk Wimmer, Marie Zarevúcka, Bohumír Koutek and Ladislav Lešetický
    Chlorofluoroacetic Acid as a Highly Versatile Derivatizing Agent: Assignment of Stereochemistry to Esters of Chiral Alcohols
    2000, Vol. 65, Issue 5, pp. 695–707 [Abstract]
  • Pavel Vlček, Zdeněk Havlas* and Zdeněk Pavlíček
    Are 1,4-Dihydropyrazines Antiaromatic? Ab initio Study of 1,4-Dihydropyrazines and Their Tetrahydro Derivatives
    1999, Vol. 64, Issue 4, pp. 633–648 [Abstract]
  • Zdeněk Havlas and Josef Michl
    Spin-Orbit Coupling in Biradicals. 3. Heavy Atom Effects in Carbenes
    1998, Vol. 63, Issue 9, pp. 1485–1497 [Abstract]
  • Pavel Hobza and Zdeněk Havlas
    Counterpoise-Corrected Potential Energy Surfaces of Simple Hydrogen-Bonded Systems
    1998, Vol. 63, Issue 9, pp. 1343–1354 [Abstract]
  • Zdeněk Havlas and Hans Bock
    Bare Molecular Anions of Unsaturated Hydrocarbons: Density Functional Charge and Spin Distributions Based on Their Single Crystal Structures
    1998, Vol. 63, Issue 8, pp. 1245–1263 [Abstract]
  • Hubert Hřebabecký, Miloš Buděšínský, Milena Masojídková, Zdeněk Havlas and Antonín Holý
    1-(3,5-O-Alkylidene-2-deoxy-4-C-hydroxymethyl-α-L-threo-pentofuranosyl)uracils
    1997, Vol. 62, Issue 6, pp. 957–970 [Abstract]
  • Libuše Šroubková, Václav Horák and Rudolf Zahradník
    Is a Gas-Phase Cannizzaro-Type Reaction Perspective?
    1997, Vol. 62, Issue 2, pp. 147–153 [Abstract]
  • Daniel Alexander, Petr Holý, Pavel Fiedler, Zdeněk Havlas and Jiří Závada
    Symmetrical Tris(4,6-diamino-5-methylene-2-pyrimidones): New Building Blocks for Self-Assembly of Hollow Spherical Supramolecules Locked by Hydrogen Bonds
    1996, Vol. 61, Issue 10, pp. 1464–1472 [Abstract]
  • Rudolf Zahradník, Pavel Hobza, Blanka Wichterlová and Jiří Čejka
    Isomorphous Substitution of Si for Al, Ga, Fe, In and B in Molecular Sieves of MFI Structure. A Quantum Chemical, Ammonia Desorption and Catalytic Activity Study of Framework Si-OH-M Acid Site Strength
    1993, Vol. 58, Issue 10, pp. 2474–2488 [Abstract]
  • Pavel Hobza and Rudolf Zahradník
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    1993, Vol. 58, Issue 7, pp. 1465–1475 [Abstract]
  • Ladislav Češpiva, Vlasta Bonačič-Koutecký, Jaroslav Koutecký, Per Jensen, Vojtěch Hrouda, Petr Čársky, Vladimír Špirko and Pavel Hobza
    Ab initio Calculations of the Rotation-Vibration Spectrum of Na3+
    1993, Vol. 58, Issue 1, pp. 24–28 [Abstract]
  • Rudolf Zahradník
    Properties and Reactivity of First and Second Row Hydrides. IV. Interactions Between Hydrides and Their Radical Ions
    1993, Vol. 58, Issue 1, pp. 1–10 [Abstract]
  • Pavel Hobza, Heinrich L. Selzle and Edward W. Schlag
    High Level ab initio Calculations on Acetylene Dimer - A Prototype for Estimation of the Accuracy of the Benzene Dimer Stabilization Energy
    1992, Vol. 57, Issue 6, pp. 1186–1190 [Abstract]
  • Rudolf Zahradník, Ota Brázda and B. Andes Hess, Jr.
    Beryllium and magnesium hydroxides and fluorides
    1991, Vol. 56, Issue 4, pp. 721–726 [Abstract]
  • Rudolf Zahradník and B. Andes Hess, Jr.
    Can fluorosyl hydride be formed or even prepared?
    1990, Vol. 55, Issue 4, pp. 890–895 [Abstract]
  • Zdeněk Herman and Rudolf Zahradník
    Calculation of reaction energies for ion-molecule processes of first-row ions and their hydrides
    1989, Vol. 54, Issue 11, pp. 2910–2918 [Abstract]
  • Helena Petrusová, Zdeněk Havlas, Pavel Hobza and Rudolf Zahradník
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    1988, Vol. 53, Issue 11, pp. 2495–2502 [Abstract]
  • Pavel Hobza and Paul von Ragué Schleyer
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    1988, Vol. 53, Issue 10, pp. 2230–2238 [Abstract]
  • Petr Pracna and Zdeněk Havlas
    Ab initio study of the anharmonic properties of dipole moment functions of ammonia and the oxonium ion
    1988, Vol. 53, Issue 10, pp. 2175–2190 [Abstract]
  • František Tureček, Libor Brabec, Tomáš Vondrák, Vladimír Hanuš, Josef Hájíček and Zdeněk Havlas
    Sulfenic acids in the gas phase. Preparation, ionization energies and heats of formation of methane-, ethene-, and benzenesulfenic acid
    1988, Vol. 53, Issue 9, pp. 2140–2158 [Abstract]
  • B. Andes Hess, Jr., Jiani Hu, Lawrence J. Schaad and Petr Čársky
    The computation of vibrational spectra of triplet species
    1988, Vol. 53, Issue 9, pp. 1981–1988 [Abstract]
  • Pavel Hobza and Camille Sandorfy
    On the change of the order od stability of DNA base pairs as a result of the methylation of guanine
    1988, Vol. 53, Issue 9, pp. 1943–1945 [Abstract]
  • Petr Kyselka, Zdeněk Havlas and Ivo Sláma
    Ion solvation in mixed solvents. An ab initio study
    1987, Vol. 52, Issue 1, pp. 14–21 [Abstract]
  • Petr Kyselka, Zdeněk Havlas and Ivo Sláma
    Ion solvation by dipolar aprotic solvents. An ab initio study
    1987, Vol. 52, Issue 1, pp. 6–13 [Abstract]
  • Ivan Bašnák, Jiří Farkaš, Jaroslav Zajíček and Zdeněk Havlas
    Synthesis of anomeric 5-cyclopropyl-2'-deoxyuridines and 1H NMR spectroscopic study of their conformation
    1986, Vol. 51, Issue 8, pp. 1764–1771 [Abstract]
  • Petr Kyselka, Zdeněk Havlas and Ivo Sláma
    Solvation of ions by dipolar aprotic solvents and water. A CNDO/2 study
    1985, Vol. 50, Issue 11, pp. 2493–2508 [Abstract]
  • Joachim Sauer, Petr Čársky and Rudolf Zahradník
    INDO/S calculations on simple silicon compounds and some silicon organic molecules
    1982, Vol. 47, Issue 4, pp. 1149–1168 [Abstract]
  • Jiří Dolanský, Stanislav Heřmánek and Rudolf Zahradník
    Electronic structure and 11B-NMR spectra of nine-vertex heteroboranes: 4-CB8H14, 4-NB8H13, 4-SB8H12 and 4,6-C2B7H13
    1981, Vol. 46, Issue 10, pp. 2479–2493 [Abstract]
  • Vladimír Král, Zdeněk Arnold and Zdeněk Havlas
    Semiempirical and ab initio study of the nature of the C-S bond in sulfonium ylides
    1981, Vol. 46, Issue 4, pp. 883–891 [Abstract]
  • Zdeněk Havlas, Miroslava Synáčková, Hubert Hřebabecký, Jiří Farkaš and Jiří Beránek
    NMR and quantum chemical study of empiric 2',3'-cyclic sulphites of nucleosides
    1981, Vol. 46, Issue 2, pp. 400–408 [Abstract]
  • Boris F. Minaev and Rudolf Zahradník
    Calculations of quartet state spectra for diatomic species by INDO CI method including spin-orbit coupling perturbation
    1981, Vol. 46, Issue 1, pp. 179–193 [Abstract]
  • Miroslav Urban, Soňa Hrivnáková and Pavel Hobza
    Ab initio study of the (BH)2 dimer
    1980, Vol. 45, Issue 12, pp. 3270–3282 [Abstract]
  • Pavel Hobza, Jiří Pancíř and Rudolf Zahradník
    Nature of stationary points on CNDO/2 energy hypersurfaces of van der Waals molecules formed by polar molecules
    1980, Vol. 45, Issue 5, pp. 1323–1330 [Abstract]
  • Zdeněk Havlas and Petr Maloň
    Molecular geometries - Accuracy test of the PCILO method
    1980, Vol. 45, Issue 2, pp. 321–329 [Abstract]
  • Pavel Hobza, Petr Čársky and Rudolf Zahradník
    The dimer (HCl)2: Stationary points on the SCF 4-31G energy hypersurface and the role of entropy in the dimer formation
    1979, Vol. 44, Issue 12, pp. 3458–3463 [Abstract]
  • Dietmar Heidrich, Pavel Hobza, Petr Čársky and Rudolf Zahradník
    Effect of correlation energy on the stability of classical and nonclassical structures of protonated benzene
    1978, Vol. 43, Issue 11, pp. 3020–3023 [Abstract]
  • Petr Čársky, Rudolf Zahradník, Miroslav Urban and Vladimír Kellӧ
    Ab initio calculations on the equilibrium constant of the reaction NH2- + H2 ⇌ NH3 + H- by the SCF and many-body Rayleigh-Schrӧdinger perturbation theory
    1978, Vol. 43, Issue 8, pp. 1965–1973 [Abstract]
  • Nguyen Duc Thang, Pavel Hobza, Jiří Pancíř and Rudolf Zahradník
    Semiempirical energy hypersurface of the formaldehyde-water complex and methyl derivatives thereof
    1978, Vol. 43, Issue 5, pp. 1366–1374 [Abstract]
  • Zdeněk Havlas, Pavel Hobza and Rudolf Zahradník
    An attempt to construct a hybrid intermolecular potential
    1978, Vol. 43, Issue 5, pp. 1356–1365 [Abstract]
  • Pavel Hobza, Petr Čársky and Rudolf Zahradník
    Semiempirical EPCE-F2σ correlation energies for Van der Waals complexes and energies of reaction
    1978, Vol. 43, Issue 3, pp. 676–680 [Abstract]
  • Pavel Hobza, Karel Boček, Hans-Jörg Hofmann and Zdeněk Slanina
    Gas phase and liquid phase hydration of methanol: Enthalpy and entropy calculations
    1978, Vol. 43, Issue 3, pp. 665–675 [Abstract]