Volume 26, Issue 5-6 | Structural Chemistry

Structural Chemistry

Computational and Experimental Studies of Chemical and Biological Systems

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Volume 26, Issue 5-6

December 2015

Special Issue: Honoring Professor Magdolna Hargittai

Issue Editors:

Attila Kovács,
László Nyulászi

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52 articles in this issue

Introduction: Magdolna Hargittai—Scientist
Attila Kovács
László Nyulászi
Editorial 29 September 2015 Pages: 1163 - 1163
For the M. Hargittai issue
Roald Hoffmann
PREFACE 21 July 2015 Pages: 1165 - 1165
Magdolna Hargittai’s inorganic structures
Istvan Hargittai
Editorial 04 June 2015 Pages: 1167 - 1178
Structure, bonding, relativistic effects, and dispersion in the group 12 dihalide (MX₂)₃ clusters, with lessons from the extended solids
Kelling J. Donald
John Stewart
Matthew Guarino
Original Research 27 May 2015 Pages: 1179 - 1195
Effect of vibronic interactions on molecular structures determined by gas electron diffraction
Anatoly A. Ischenko
Review Article 22 September 2015 Pages: 1197 - 1227
Singlet–triplet competition in the low-lying energy states of C₄O_4−nS_n (n = 1–3) molecules
Zoltan Varga
Donald G. Truhlar
Original Research 22 July 2015 Pages: 1229 - 1240
Molecular structure and internal rotation of CH₂Cl group of chloropropanone oxime: gas electron diffraction, microwave spectroscopy, and quantum chemical calculation studies
Nobuhiko Kuze
Takashi Watado
Kinya Iijima
Original Research 28 August 2015 Pages: 1241 - 1257
Transmission of electronic substituent effects along polyenic chains: a quantum chemical study based on structural variation and π-charge distribution
Anna Rita Campanelli
Aldo Domenicano
Original Research 25 July 2015 Pages: 1259 - 1271
Computational study of nitroguanidine (NQ) tautomeric properties in aqueous solution
Anastasiia Golius
Leonid Gorb
Jerzy Leszczynski
Original Research 06 October 2015 Pages: 1273 - 1280
Computational study of NTO (5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one) tautomeric properties in aqueous solution
Anastasiia Golius
Leonid Gorb
Jerzy Leszczynski
Original Research 04 June 2015 Pages: 1281 - 1286
‘Lanthanide contraction’ in [Ln(BTP)₃](CF₃SO₃)₃ complexes
Attila Kovács
Christos Apostolidis
Patric Lindqvist-Reis
Original Research Open access 07 September 2015 Pages: 1287 - 1295
Typical surface segments of diamond-core carbon nanoparticles
Yulia V. Novakovskaya
Alexander V. Vorontsov
Original Research 03 September 2015 Pages: 1297 - 1307
Theoretical investigation of NpC, NpC₂ and NpC₄ molecules
Peter Pogány
Attila Kovács
Original Research 04 August 2015 Pages: 1309 - 1322
Synthesis and structure of stable water-soluble phosphonium alkanoate zwitterions derived from 1,3,5-triaza-7-phosphaadamantane
Antal Udvardy
Mihály Purgel
Ágnes Kathó
Original Research 07 July 2015 Pages: 1323 - 1334
Why do N-heterocyclic carbenes and silylenes activate white phosphorus differently?
Tibor Szilvási
Tamás Veszprémi
Original Research 01 September 2015 Pages: 1335 - 1342
En route formation of ion pairs at the ionic liquid–vacuum interface
Friedrich Malberg
Oldamur Hollóczki
Barbara Kirchner
Original Research Open access 26 August 2015 Pages: 1343 - 1349
Edge modification of PAHs: the effect of embedded heterocycles on the aromaticity pattern
Rózsa Szűcs
Pierre-Antoine Bouit
László Nyulászi
Original Research 03 September 2015 Pages: 1351 - 1357
Regioselectivity of the interaction of temozolomide with borane and boron trifluoride
Okuma Emile Kasende
Jules Tshishimbi Muya
Steve Scheiner
Original Research 23 July 2015 Pages: 1359 - 1365
Unified picture for the conformation and stabilization of the O-glycosidic linkage in glycopeptide model structures
Pál D. Mezei
Gábor I. Csonka
Original Research 04 September 2015 Pages: 1367 - 1376
Structural characterization of dinuclear gold(I) diphosphine complexes with anion-triggered luminescence
Péter Baranyai
Gábor Marsi
Andrea Deák
Original Research 22 September 2015 Pages: 1377 - 1387
Opposite effect of Ca²⁺/Mg²⁺ ions on the aggregation of native and precursor-derived Aβ₄₂
Ferenc Bogár
Dóra Simon
Lívia Fülöp
Original Research 12 September 2015 Pages: 1389 - 1403
How membrane proteins work giving autonomous traverse pathways?
Julianna Kardos
László Héja
Review Article 03 June 2015 Pages: 1405 - 1410
Accurate modeling of cation–π interactions in enzymes: a case study on the CDPCho:phosphocholine cytidylyltransferase complex
Anikó Lábas
Balázs Krámos
Julianna Oláh
Original Research 19 August 2015 Pages: 1411 - 1423
Exploring the role of the phage-specific insert of bacteriophage Φ11 dUTPase
Kinga Nyíri
Veronika Papp-Kádár
Beáta G. Vértessy
Original Research 30 August 2015 Pages: 1425 - 1432
The kernel energy method (KEM) delivers fast and accurate QTAIM electrostatic charge for atoms in large molecules
Lulu Huang
Cherif Matta
Lou Massa
Original Research 03 September 2015 Pages: 1433 - 1442
Structure and energetical properties of metal pivalate chelates M(piv)₃ (M = Al, Ga, In, Tl) by DFT calculations
O. A. Pimenov
Yu. A. Zhabanov
B. V. Puchkov
Original Research 23 August 2015 Pages: 1443 - 1450
Combined gas electron diffraction/mass spectrometric study of beryllium diiodide assisted by quantum chemical calculations: structure and thermodynamics of beryllium dihalides
Sergey A. Shlykov
Yuriy A. Zhabanov
Georgiy V. Girichev
Original Research 14 July 2015 Pages: 1451 - 1458
Substituent effect on the properties of pyridine-N-oxides
Natalya V. Belova
Nina I. Giricheva
Mikhail S. Fedorov
Original Research 16 July 2015 Pages: 1459 - 1465
Structural characterization of a complex derived from lead(II) perchlorate and acridono-18-crown-6 ether
Tamás Németh
Ádám Golcs
Péter Huszthy
Original Research 19 August 2015 Pages: 1467 - 1471
Equilibrium molecular structure of benzamide from gas-phase electron diffraction and theoretical calculations
Inna N. Kolesnikova
István Hargittai
Igor F. Shishkov
Original Research 10 May 2015 Pages: 1473 - 1479
Benchmark study of molecules with large-amplitude ring-twisting motion: accurate equilibrium structure of succinic anhydride from gas electron diffraction data and coupled-cluster computations
Natalja Vogt
Ekaterina P. Altova
Anatolii N. Rykov
Original Research 19 August 2015 Pages: 1481 - 1488
Determination of the molecular structure of gaseous proline by electron diffraction, supported by microwave and quantum chemical data
Alexander V. Belyakov
Maxim A. Gureev
Anatolii N. Rykov
Original Research 21 April 2015 Pages: 1489 - 1500
Molecular structure and conformational properties of N-cyclohexylpiperidine as studied by gas-phase electron diffraction, mass spectrometry, IR spectroscopy and quantum chemical calculations
Sergey A. Shlykov
Tran D. Phien
Peter M. Weber
Original Research 30 May 2015 Pages: 1501 - 1512
Gas-phase electron diffraction from laser-aligned molecules
Jie Yang
Martin Centurion
Review Article 19 August 2015 Pages: 1513 - 1520
Combined gas-phase electron diffraction/mass spectrometry and DFT study of the molecular structure of zinc(II) etioporphyrin-II
Natalya V. Tverdova
Alexander E. Pogonin
Georgiy V. Girichev
Original Research 26 August 2015 Pages: 1521 - 1530
Gas-phase structure and conformations of copper(II) 2,9,16,23-tetra-tert-butyl phthalocyanine
Oleg A. Pimenov
Nina I. Giricheva
Georgiy V. Girichev
Original Research 16 July 2015 Pages: 1531 - 1541
Conformations of methylbenzenesulfonate and its substituted derivatives: gas-phase electron diffraction versus vibrational spectroscopy
Nina I. Giricheva
Mikhail S. Fedorov
Georgiy V. Girichev
Original Research 16 July 2015 Pages: 1543 - 1553
Ni(II) complex with sarcosine derived from in situ generated ligand: structural, spectroscopic, and DFT studies
Hanna Fałtynowicz
Marek Daszkiewicz
Maria Cieślak-Golonka
Original Research Open access 21 July 2015 Pages: 1555 - 1563
Selenium- and tellurium-bridged heteromerous overcrowded bistricyclic aromatic enes with central six-member and seven-member rings
Amalia Levy
Shmuel Cohen
Israel Agranat
Original Research 03 October 2015 Pages: 1565 - 1584
Encapsulation of monomers, homodimers and heterodimers of amides and carboxylic acids in three non-covalent assemblies
Demeter Tzeli
Ioannis D. Petsalakis
Julius Rebek Jr.
Original Research 07 October 2015 Pages: 1585 - 1601
Structure, spectroscopy, and thermal decomposition of 5-chloro-1,2,3,4-thiatriazole: a He I photoelectron, infrared, and quantum chemical study
Tibor Pasinszki
Dániel Dzsotján
Jean-Claude Guillemin
Original Research 19 August 2015 Pages: 1603 - 1610
Symmetry-controlled rearrangements in Piedfort Units (PU) of 2,4,6-triaryloxy-1,3,5-triazines
Petra Bombicz
Nikoletta B. Báthori
Alajos Kálmán
Original Research 19 September 2015 Pages: 1611 - 1619
Which halogen is the strongest oxidant? A study with systematics and surprises
Maja Ponikvar-Svet
Diana N. Zeiger
Joel F. Liebman
Original Research 23 August 2015 Pages: 1621 - 1628
Enthalpy of formation of guanidine and its amino and nitro derivatives
Olga V. Dorofeeva
Oxana N. Ryzhova
Valery P. Sinditskii
Original Research 23 August 2015 Pages: 1629 - 1640
Synthesis and structure of tritylium salts
Alexander Hinz
René Labbow
Alexander Villinger
Original Research 22 July 2015 Pages: 1641 - 1650
IR spectra of nitrobenzene and nitrobenzene-¹⁵N in the gas phase, ab initio analysis of vibrational spectra and reliable force fields of nitrobenzene and 1,3,5-trinitrobenzene. Investigation of equilibrium geometry and internal rotation in these simplest aromatic nitro compounds with one and three rotors by means of electron diffraction, spectroscopic, and quantum chemistry data
Leonid S. Khaikin
Igor V. Kochikov
Esfir G. Baskir
Original Research 27 June 2015 Pages: 1651 - 1687
Computational studies of π–π interactions in dimers of heterosubstituted sumanenes
A. A. S. Karunarathna
S. Saebo
Original Research 30 May 2015 Pages: 1689 - 1695
A personal history of structural chemistry
Lawrence Bartell
Review Article 13 December 2014 Pages: 1697 - 1701
Application of quantum chemistry for the interpretation of vibrational spectra
Ferenc Billes
Ildikó Ziegler
Hans Mikosch
Review Article 08 October 2015 Pages: 1703 - 1714
Design of a structural database for homoleptic transition metal complexes
Javier Fernández-Valparís
Santiago Alvarez
Review Article 19 August 2015 Pages: 1715 - 1723