Volume 27, Issue 1 | Structural Chemistry

Structural Chemistry

Computational and Experimental Studies of Chemical and Biological Systems

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Volume 27, Issue 1

February 2016

Special Issue: In memoriam Professor Oleg V. Shishkin

Issue Editors:

Zdzislaw Latajka,
Leonid Gorb,
Tadeusz Marek Krygowski

44 articles in this issue

Introduction: Special issue devoted in memory of Professor Oleg V. Shishkin
Zdzislaw Latajka
Leonid Gorb
Tadeusz Marek Krygowski
Editorial 15 December 2015 Pages: 1 - 1
In memoriam: Oleg Shishkin
Zdzislaw Latajka
Leonid Gorb
Tadeusz Marek Krygowski
Editorial 16 January 2016 Pages: 3 - 4
From an electron micrograph to a postage stamp
Istvan Hargittai
EDITORIAL 23 July 2015 Pages: 5 - 7
Low-melting molecular complexes: Part VII. 2,3-, 2,5- and 3,4-hexanediones and their molecular complexes with chloroform
D. S. Yufit
M. A. Fox
Original Research 16 July 2015 Pages: 9 - 15
Directionality of intermolecular C–F···F–C interactions in crystals: experimental and theoretical charge density study
V. A. Karnoukhova
I. V. Fedyanin
K. A. Lyssenko
Original Research 16 July 2015 Pages: 17 - 24
Understanding the structure of salicyl hydrazone metallocomplexes: crystal structure, AIM and Hirshfeld surface analysis of trichloro-(N-salicylidenebenzoylhydrazinato-N,O,O′)-tin(IV)
Alexander A. Korlyukov
Natalia V. Shmatkova
Anna V. Vologzhanina
Original Research 27 June 2015 Pages: 25 - 36
Intermolecular interactions in polymorphs of the cyclic trimeric perfluoro-ortho-phenylene mercury from geometric, energetic and AIM viewpoints: DFT study and Hirshfeld surface analysis
Fedor M. Dolgushin
Alexander F. Smol’yakov
Svetlana V. Shishkina
Original Research 04 August 2015 Pages: 37 - 49
Restoring rotational invariance of Löwdin populations
I. Mayer
Original Research 08 December 2015 Pages: 51 - 55
How many electrons form chemical bonds in the NgBeS (Ng = Ar, Kr, Xe) molecules? Topological study using the electron localisation function (ELF) and electron localisability indicator (ELI-D)
Emilia Makarewicz
Agnieszka J. Gordon
Slawomir Berski
Original Research Open access 16 January 2016 Pages: 57 - 64
Hydrogen bonds in quinoline N-oxide derivatives: first-principle molecular dynamics and metadynamics ground state study
Jarosław J. Panek
Kacper Błaziak
Aneta Jezierska
Original Research Open access 11 December 2015 Pages: 65 - 75
Intermolecular hydrogen bonds in hetero-complexes of biologically active aromatic ligands: Monte Carlo simulations results
Julia N. Blyzniuk
Michail A. Semenov
Anna Victorovna Shestopalova
Original Research 13 November 2015 Pages: 77 - 89
Aromaticity of benzenoid hydrocarbons with inserted –B=B– and –BH–BH– groups: a comparison
Krzysztof K. Zborowski
Ibon Alkorta
Jose Elguero
Original Research Open access 16 December 2015 Pages: 91 - 99
Aromaticity and conformational flexibility of five-membered monoheterocycles: pyrrole-like and thiophene-like structures
Irina V. Omelchenko
Oleg V. Shishkin
Jerzy Leszczynski
Original Research 07 December 2015 Pages: 101 - 109
Aromaticity of H-bonded and metal complexes of guanine tautomers
Olga A. Stasyuk
Halina Szatylowicz
Tadeusz M. Krygowski
Original Research Open access 09 June 2015 Pages: 111 - 118
By how many tautomerisation routes the Watson–Crick-like A·C* DNA base mispair is linked with the wobble mismatches? A QM/QTAIM vision from a biological point of view
Ol’ha O. Brovarets’
Dmytro M. Hovorun
Original Research 09 November 2015 Pages: 119 - 131
DFT studies on the favored and rare tautomers of neutral and redox cytosine
Ewa D. Raczyńska
Mariusz Sapuła
Małgorzata Hallmann
Original Research Open access 10 December 2015 Pages: 133 - 143
DNA base stacking involving adenine and 2-aminopurine
Tanja van Mourik
Simon W. L. Hogan
Original Research Open access 26 December 2015 Pages: 145 - 158
Hydration of DNA-binding biological active compounds: EHF dielectrometry and molecular modeling results
Anna Victorovna Shestopalova
Daryna A. Pesina
Olga V. Khorunzhaya
Original Research 17 November 2015 Pages: 159 - 173
The 8-oxo-dGTP interaction with human DNA polymerase β: two patterns of ligand behavior
A. Yu. Nyporko
Original Research 14 November 2015 Pages: 175 - 183
Oxidation properties of β-substituted pyrroles
Tomasz Buchała
Anna Chudoba
Szczepan Roszak
Original Research Open access 09 December 2015 Pages: 185 - 189
Computational assessment of environmental hazards of nitroaromatic compounds: influence of the type and position of aromatic ring substituents on toxicity
Oleg V. Tinkov
Luidmila N. Ognichenko
Jerzy Leszczynski
Original Research 11 December 2015 Pages: 191 - 198
DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole
Klaudia Radula-Janik
Teobald Kupka
Stephan P. A. Sauer
Original Research Open access 08 December 2015 Pages: 199 - 207
Conformations, vibrational spectra and force field of 1-methyl-2-(2′-pyridyl)benzimidazole: experimental data and density functional theory investigation in comparison with 2-(2′-pyridyl)benzimidazole
G. M. Kuramshina
O. A. Vakula
Jerzy Leszczynski
Original Research 18 November 2015 Pages: 209 - 219
Erratum to: Conformations, vibrational spectra and force field of 1-methyl-2-(2′-pyridyl)benzimidazole: experimental data and density functional theory investigation in comparison with 2-(2′-pyridyl)benzimidazole
G. M. Kuramshina
O. A. Vakula
Jerzy Leszczynski
Erratum 23 December 2015 Pages: 221 - 223
Gas phase double-resonance IR/UV spectroscopy of an alanine dipeptide analogue using a non-covalently bound UV-tag: observation of a folded peptide conformation in the Ac-Ala-NH₂–toluene complex
Eric Gloaguen
Benjamin Tardivel
Michel Mons
Original Research 09 November 2015 Pages: 225 - 230
Structure of hydrogen tetroxide in gas phase and in aqueous environments: relationship to the hydroperoxyl radical self-reaction
M. T. C. Martins-Costa
J. M. Anglada
M. F. Ruiz-López
Original Research 12 December 2015 Pages: 231 - 242
Temperature evolution of cluster structure in n-hexanol, isolated in Ar and N₂ matrices and in condensed states
O. Mishchuk
I. Doroshenko
V. Balevicius
Original Research 11 November 2015 Pages: 243 - 248
How carbo-benzenes fit molecules in their inner core as do biologic ion carriers?
Francesc Turias
Jordi Poater
Albert Poater
Original Research 25 September 2015 Pages: 249 - 259
Diastereoselective reaction of 1,3-dihydroxy calixarene with acylisocyanates: new and easy approach for preparing inherently chiral calyx[4]arenes
V. I. Boyko
A. B. Rozhenko
V. I. Kalchenko
Original Research 07 January 2016 Pages: 261 - 272
Synthesis and structural investigation of new isothiochromen-4-one 2,2-dioxide derivatives
Olena O. Shyshkina
Volodymyr V. Medviediev
Oleg V. Shishkin
Original Research 14 December 2015 Pages: 273 - 280
Structure and magnetic properties of Saturn-shaped fullerenol complexes with ferrocene and nickelocene dicarboxylic acids: DFT simulation
A. L. Pushkarchuk
V. I. Potkin
V. A. Pushkarchuk
Original Research 09 December 2015 Pages: 281 - 284
Synthesis, molecular structure and optical properties of glycidyl derivatives of quercetin
Dmitry A. Mishurov
Andrey A. Voronkin
Alexander D. Roshal
Original Research 17 November 2015 Pages: 285 - 294
Synthesis and spatial structure of new chiral dopants from allobetuline series for cholesteric liquid-crystal compositions
Nikolay L. Babak
Oleg V. Shishkin
Victoria V. Lipson
Original Research 20 November 2015 Pages: 295 - 303
Exploring heterocyclic cations ability to form the iodide–iodine halogen bond: case study of chalcogenazolo(ino)quinolinium crystals
E. V. Bartashevich
S. E. Nasibullina
V. G. Tsirelson
Original Research 02 December 2015 Pages: 305 - 313
Weak but strong: role of weak C–H···X (X=O, N) hydrogen bonds in organization of crystals of (1S,2S,3S,4R,5R,8S)-diethyl 2,4-dicyano-3-(furan-2-yl)-8-morpholino-6-oxobicyclo[3.2.1]octane-2,4-dicarboxylate
Svitlana V. Shishkina
Oleg V. Shishkin
Abel M. Magerramov
Original Research 17 November 2015 Pages: 315 - 321
Peculiarity of formation of the NASICON-related phosphates in the space group R3₂: synthesis and crystal structures of Na₄M^IIAl(PO₄)₃ (M^II–Mg, Mn)
I. V. Zatovsky
N. Yu. Strutynska
I. V. Odynets
Original Research 10 December 2015 Pages: 323 - 330
Crystal structures of 2-chloropyridine and 2-fluoropyridine: Isostructural crystal packing or not?
V. Vasylyeva
D. W. M. Hofmann
K. Merz
Original Research 12 June 2015 Pages: 331 - 339
New carbacylamidophosphates (CAPh) and CAPh-containing coordination compounds: structural peculiarities
Olena O. Litsis
Iuliia O. Shatrava
Vladimir M. Amirkhanov
Original Research 01 December 2015 Pages: 341 - 355
Experimental study of electron density distribution in crystals of antimony(V) dicarboxylate complexes
Georgy K. Fukin
Maxim A. Samsonov
Aleksey V. Gushchin
Original Research 09 June 2015 Pages: 357 - 365
Correlations of NBO energies of individual hydrogen bonds in nucleic acid base pairs with some QTAIM parameters
Halina Szatylowicz
Aneta Jezierska
Nina Sadlej-Sosnowska
Original Research Open access 19 December 2015 Pages: 367 - 376
Influence of chlorine substituents on the aggregation behavior of chlorobenzoyl-substituted ferrocene derivates
Marcus Maschke
Klaus Merz
Nils Metzler-Nolte
Original Research 12 April 2015 Pages: 377 - 387
‘Bad’ distributions of good data: unusual statistics of structural databases
Yuri L. Slovokhotov
Original Research 29 December 2015 Pages: 389 - 400
Perspectives on the crystal densities and packing coefficients of explosive compounds
Peter Politzer
Jane S. Murray
Original Research 25 November 2015 Pages: 401 - 408
Nitrite to nitric oxide interconversion by heme Fe^II complex assisted by [Cu^I(tmpa)]⁺
Francesc Turias
Miquel Solà
Albert Poater
Original Research 09 September 2015 Pages: 409 - 417