Collect. Czech. Chem. Commun. 1980, 45, 321-329
https://doi.org/10.1135/cccc19800321

Molecular geometries - Accuracy test of the PCILO method

Zdeněk Havlas and Petr Maloň

Institute of Organic Chemistry and Biochemistry, Czechoslovak Academy of Sciences, 166 10 Prague 6

Individual author index pages


Other CCCC articles of these authors

  • Petr Maloň, Vladimír Gut, Jan Pospíšek, Soňa Vašíčková, Pavla Coufalová and Jan Mařík
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    Symposium Series 2009, Vol. 11, pp. 51–54 [Abstract]
    Published online 2015-08-26 09:41:36
  • Martin Flegel, Zuzana Flegelová, Petr Maloň, Věra Klenerová and Sixtus Hynie
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    Symposium Series 2011, Vol. 13, pp. 41–44 [Abstract]
    Published online 2015-07-15 10:12:01
  • 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]
  • 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]
  • Josef Kapitán, Vladimír Baumruk, Vladimír Gut, Jan Hlaváček, Helena Dlouhá, Marie Urbanová, Erich Wünsch and Petr Maloň*
    Raman Optical Activity of the Central Part of Hinge Peptide
    2005, Vol. 70, Issue 4, pp. 403–409 [Abstract]
  • Daniel Svozil*, Pavel Jungwirth and Zdeněk Havlas
    Electron Binding to Nucleic Acid Bases. Experimental and Theoretical Studies. A Review
    2004, Vol. 69, Issue 7, pp. 1395–1428 [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]
  • Petr Maloň*, Helena Dlouhá, Blanka Bennettová, Richard Tykva and Jan Hlaváček
    Circular Dichroism and Conformation of Oostatic Peptides: The Carrier-Like Role of C-Terminal Oligoproline Sequence
    2003, Vol. 68, Issue 7, pp. 1309–1318 [Abstract]
  • Marie Mézlová, Hana Petříčková, Petr Maloň, Václav Kozmík and Jiří Svoboda*
    Axially Chiral 3,3'-Bi(1-benzothiophene)-2,2'-dicarboxylic Acid and Its Derivatives
    2003, Vol. 68, Issue 5, pp. 1020–1038 [Abstract]
  • Dušan Drahoňovský, Ivana Císařová, Petr Štěpnička, Hana Dvořáková, Petr Maloň and Dalimil Dvořák*
    An Alternative Approach to Chiral 2-[1'-(Diphenylphosphanyl)ferrocenyl]-4,5-dihydrooxazoles
    2001, Vol. 66, Issue 4, pp. 588–604 [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]
  • Radek Pohl, Jan Sýkora, Petr Maloň, Stanislav Böhm*, Bohumil Kratochvíl and Josef Kuthan
    Sterically Crowded Heterocycles. XIII. An Insight Into the Absolute Stereochemistry of Atropisomeric (Z)-3-(Imidazo[1,2-a]pyridin-3-yl)prop-2-en-1-ones
    2000, Vol. 65, Issue 10, pp. 1643–1652 [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]
  • Štěpán Vyskočil*, Luděk Meca, Jiří Kubišta, Petr Maloň and Pavel Kočovský*
    Synthesis of C2-Symmetrical [1,1'-Binaphthalene]-2,2'-diamines with Additional Chelating Groups Attached to the Nitrogen Atoms as Potential Ligands for Asymmetric Catalysis
    2000, Vol. 65, Issue 4, pp. 539–548 [Abstract]
  • Zbyněk Matušina, Radomíra Olbřímková, Hana Votavová, Josef Neumann, Martin Hradilek, Milan Souček, Petr Maloň, Milan Kodíček and Ivan Stibor*
    Linear Heptapeptides Containing DNA-Intercalators. Synthesis and Interaction with DNA
    1999, Vol. 64, Issue 9, pp. 1419–1432 [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]
  • 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]
  • Jaromír Plešek, Bohumír Grüner and Petr Maloň
    Synthesis and Properties of (±)- and (+)-4-MeS-3-C2H5-1,2,3-C2CoB9H10
    1993, Vol. 58, Issue 5, pp. 1087–1092 [Abstract]
  • Eva Körblová, Bohumír Koutek, David Šaman, Aleš Svatoš, Petr Maloň and Miroslav Romaňuk
    Synthesis of optically active 1-(2-furyl)-3-pentanol. A simple route to (2S, 5R/S)-chalcogran
    1990, Vol. 55, Issue 5, pp. 1234–1242 [Abstract]
  • Rudolf Zahradník, Zdeněk Havlas, B. Andes Hess, Jr. and Pavel Hobza
    Properties and reactivity of first and second row hydrides. Introductory remarks, isomerizations, and inversion barriers of the AH2, AH3, AH4 and related systems
    1990, Vol. 55, Issue 4, pp. 869–889 [Abstract]
  • Helena Petrusová, Zdeněk Havlas, Pavel Hobza and Rudolf Zahradník
    A theoretical study on acetylene dimer, acetylene-s-tetrazine and acetylene-benzene associates
    1988, Vol. 53, Issue 11, pp. 2495–2502 [Abstract]
  • Petr Maloň, C. L. Barness, Miloš Buděšínský, Rina K. Dukor, Dick Van der Helm, Timothy A. Keiderling, Zdena Koblicová, Františka Pavlíková, Miloš Tichý and Karel Bláha
    (1S,7S)-7-Methyl-6,9-diazatricyclo[6,3,0,01,6]tridecane-5,10-dione, a tricyclic spirodilactam containing non-planar amide groups: Synthesis, NMR, crystal structure, absolute configuration, electronic and vibrational circular dichroism
    1988, Vol. 53, Issue 11, pp. 2447–2472 [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]
  • Jan Hlaváček, Ivo Frič, Petr Maloň, Karel Jošt and Karel Bláha
    Three cyclohexapeptides modelling the oxytocin ring moiety: Synthesis and circular dichroism
    1987, Vol. 52, Issue 7, pp. 1841–1856 [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]
  • František Brtník, Tomislav Barth, Petr Maloň, Ivo Frič, Vija E. Kluša and Karel Jošt
    4-Phenylalanine analogues of vasopressin: Synthesis, pharmacological and chiroptical properties
    1986, Vol. 51, Issue 7, pp. 1532–1541 [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]
  • Miloš Tichý, Ahmed M. Farag, Petr Maloň, Petr Kálal and Karel Bláha
    (3R)-5-Azatricyclo[4.3.1.03,8]decan-4-one, a lactam with a non-planar cis-amide group: Synthesis, geometry and chiroptical properties
    1984, Vol. 49, Issue 4, pp. 834–839 [Abstract]
  • Karel Bláha, Ahmed M. Farag, Dick VAN DER Helm, M. Bilayet Hossain, Miloš Buděšínský, Petr Maloň, Jorga Smolíková and Miloš Tichý
    Stereoisomeric chiral 2,9-diazabicyclo[4.4.0.]decane-3,10-diones as models of dipeptide grouping: Synthesis, X-ray, IR, NMR and cd studies
    1984, Vol. 49, Issue 3, pp. 712–742 [Abstract]
  • Petr Maloň, Petr Pančoška, Miloš Buděšínský, Jan Hlaváček, Jan Pospíšek and Karel Bláha
    Chiroptical properties and conformation of N-acetyl-L-amino acids N'-methylamides with aliphatic side chains
    1983, Vol. 48, Issue 10, pp. 2844–2861 [Abstract]
  • Karel Bláha, Miloš Buděšínský, Zdena Koblicová, Petr Maloň, Miloš Tichý, J. R. Baker, M. B. Hossain and Dick Van der Helm
    Optically active tricyclic dilactams with non-planar cis-amide groups: Synthesis, X-ray, NMR and CD studies
    1982, Vol. 47, Issue 3, pp. 1000–1019 [Abstract]
  • Michal Lebl, Jan Pospíšek, Jan Hlaváček, Tomislav Barth, Petr Maloň, Linda Servítová, Karel Hauzer and Karel Jošt
    Analogues of neurohypophysial hormones, containing tert-leucine: Synthesis and properties
    1982, Vol. 47, Issue 2, pp. 689–701 [Abstract]
  • Igor Tvaroška, Slavomír Bystrický, Petr Maloň and Karel Bláha
    Non-planar conformations of methylacetamide: Solvent effect and chiroptical properties
    1982, Vol. 47, Issue 1, pp. 17–28 [Abstract]
  • Zdenko Procházka, Jorga Smolíková, Petr Maloň and Karel Jošt
    Synthetic utilization of α-amino-γ-bromobutyric acid in the preparation of non-coded amino acids; IR study of homoserine
    1981, Vol. 46, Issue 11, pp. 2935–2946 [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]
  • Ivo Frič, Lyudmila I. Leonteva, Petr Maloň, Karel Jošt and Karel Bláha
    Synthesis and chiroptical properties of heterodetic cyclic hexapeptides related to oxytocin ring moiety
    1980, Vol. 45, Issue 4, pp. 1109–1131 [Abstract]
  • Miloš Tichý, Petr Maloň, Ivo Frič and Karel Bláha
    Synthesis and chiroptical properties of (-)-(1R)-3-azatricyclo[5,4,0,04,9]undecan-2-one - A lactam with non-planar cis-amide group
    1979, Vol. 44, Issue 9, pp. 2653–2659 [Abstract]
  • Karel Bláha, Petr Maloň, Miloš Tichý, Ivo Frič, Ramakrishnan Usha, Suryanarayana Ramakumar and Kailasam Venkatesan
    Crystal structure and chiroptical properties of (+)-(3S)-4-azatricyclo[4,3,1,03,7]decan-5-one
    1978, Vol. 43, Issue 12, pp. 3241–3251 [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]
  • Zdenko Procházka, Ivan Krejčí, Běla Kupková, Jiřina Slaninová, Vera Bojanovska, Zdeněk Prusík, Ilse A. Vosekalna, Petr Maloň, Tomislav Barth, Ivo Frič, Karel Bláha and Karel Jošt
    Synthesis and properties of the Nα-glycyl-glycyl-glycyl-8-lysine-vasopressin and its des-glycinamide derivative
    1978, Vol. 43, Issue 5, pp. 1285–1299 [Abstract]
  • Petr Maloň, Slavomír Bystrický and Karel Bláha
    Semiempirical calculation of optical rotatory strength of non-planar conformations of formamide
    1978, Vol. 43, Issue 3, pp. 781–790 [Abstract]
  • Otakar Červinka and Petr Maloň
    Chiroptical properties of 1-(2-,3-,4-pyridyl)ethanols
    1978, Vol. 43, Issue 1, pp. 278–287 [Abstract]