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Volume 24; Issue 3
Main
Structural Chemistry
Volume 24; Issue 3
Structural Chemistry
Volume 24; Issue 3
1
Conformational properties of 1-methyl-1-germacyclohexane: low-temperature NMR and quantum chemical calculations
Jonsdottir, Nanna Rut
,
Kvaran, Ágúst
,
Jonsdottir, Sigridur
,
Arnason, Ingvar
,
Bjornsson, Ragnar
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 319 KB
Your tags:
english, 2013
2
Aldo Domenicano and the structural chemistry of substituent effects: a personal tribute
Hargittai, Istvan
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 157 KB
Your tags:
english, 2013
3
Structure and energetic properties of 1,5-dinitrobiuret
Suntsova, Marina A.
,
Marochkin, Ilya I.
,
Dorofeeva, Olga V.
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 462 KB
Your tags:
english, 2013
4
Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2
Kovács, Attila
,
Infante, Ivan
,
Gagliardi, Laura
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 350 KB
Your tags:
english, 2013
5
Conformational preferences of fluorocyclohexane and 1-fluoro-1-silacyclohexane molecules: ab initio study and NBO analysis
Belyakov, Alexander V.
,
Baskakov, Alexander A.
,
Ivanov, Anatolii D.
,
Garabadzhiu, Alexander V.
,
Arnason, Ingvar
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 450 KB
Your tags:
english, 2013
6
Conformational analysis of azepane, oxepane, silepane, phosphepane, thiepane and the azepanium cation by high level quantum mechanics
Dillen, Jan
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 301 KB
Your tags:
english, 2013
7
Substituent effect on geometric and electronic structure of benzenesulfonic acid: gas-phase electron diffraction and quantum chemical studies of 4-CH3C6H4SO3H and 3-NO2C6H4SO3H molecules
Giricheva, Nina I.
,
Girichev, Georgiy V.
,
Fedorov, Michail S.
,
Ivanov, Sergey N.
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 835 KB
Your tags:
english, 2013
8
Structure–activity relationships of the antiviral D4T and seven 4′-substituted derivatives using MP2 and DFT methods
Palafox, M. Alcolea
,
Iza, N.
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 1.05 MB
Your tags:
english, 2013
9
Structure and solvation properties of aqueous sulfobetaine micelles in the presence of organic spin probes: a Molecular Dynamics simulation study
Giampaolo, Alessia Di
,
Cerichelli, Giorgio
,
Chiarini, Marco
,
Daidone, Isabella
,
Aschi, Massimiliano
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 722 KB
Your tags:
english, 2013
10
The molecular structure, bonding, and energetics of oxovanadium phthalocyanine: an experimental and computational study
Tverdova, Natalya V.
,
Girichev, Georgiy V.
,
Krasnov, Alexander V.
,
Pimenov, Oleg A.
,
Koifman, Oskar I.
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 446 KB
Your tags:
english, 2013
11
Introduction: a tribute to Professor Aldo Domenicano
Anna Rita Campanelli, Fabio Ramondo
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 119 KB
Your tags:
english, 2013
12
What are the enthalpy of formation and the stabilization energy of acrolein?
Errol Lewars, Joel F. Liebman
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 168 KB
Your tags:
english, 2013
13
Conformational composition ofmeta- andortho-fluoro(trifluoromethoxy)benzene as studied by vibrational spectroscopy
L. V. Khristenko, V. M. Senyavin, B. V. Lokshin, A. L. Vilkova…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 477 KB
Your tags:
english, 2013
14
Molecular conformational structures of 2-fluorobenzoyl chloride, 2-chlorobenzoyl chloride, and 2-bromobenzoyl chloride by gas electron diffraction and normal coordinate analysis aided by quantum chemical calculations
Tore H. Johansen, Paul I. Dahl, Kolbjørn Hagen
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 758 KB
Your tags:
english, 2013
15
Molecular structure and barriers to internal rotation of α-naphthalenesulfonyl chloride: a study by gas-phase electron diffraction and quantum chemical calculations
Nina I. Giricheva, Georgiy V. Girichev, Marwan Dakkouri…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 578 KB
Your tags:
english, 2013
16
Gas-phase structures of dithietane derivatives, including an electron diffraction study of 1,3-dithietane 1,1,3,3-tetraoxide
Derek A. Wann, Andrzej Bil, Paul D. Lane, Heather E. Robertson…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 483 KB
Your tags:
english, 2013
17
Group 14 structural variations: perhalo derivatives of the “dimetallenes”: dicarbenes, disilenes, digermenes, distannenes, and diplumbenes
Zoltán Varga, Magdolna Hargittai
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 461 KB
Your tags:
english, 2013
18
Structural variation, π-charge transfer, and transmission of electronic substituent effects in (E)-β-substituted styrenes: a quantum chemical study
Anna Rita Campanelli
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 248 KB
Your tags:
english, 2013
19
A computational study of 4-substituted biphenyls in their minimum energy conformation: twist angles, structural variation, and substituent effects
Anna Rita Campanelli, Aldo Domenicano
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 288 KB
Your tags:
english, 2013
20
The structure of μ-oxo dimer of aluminium(III) porphyrin: a theoretical study
Alexander V. Zakharov
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 388 KB
Your tags:
english, 2013
21
The molecular structures of tris(dipivaloylmethanato)chromium and tris(dipivaloylmethanato)cobalt determined by gas electron diffraction and density functional theory calculations
Natalya V. Tverdova, Georgiy V. Girichev, Svein Samdal
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 473 KB
Your tags:
english, 2013
22
The molecular structure of tris-2,2,6,6-tetramethyl-heptane-3,5-dione indium: gas-phase electron diffraction and quantum chemical calculations
N. V. Belova, G. V. Girichev, A. Haaland, T. A. Zhukova…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 364 KB
Your tags:
english, 2013
23
The behavior of silicalite-1 under high pressure conditions studied by computational simulation
Carlos Torres, J. Gulín-González, E. Navas-Conyedo, P. Demontis…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 440 KB
Your tags:
english, 2013
24
Expanding the structural chemistry of the weakly coordinatingcloso-carborane CB11H12−: its monoiodo derivatives with and withoutC5vsymmetry
Drahomír Hnyk, Josef Holub, Aleš Růžička, Zdeňka Padělková…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 537 KB
Your tags:
english, 2013
25
Tautomerism in liquid1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study
Marco Bellagamba, Luigi Bencivenni, Lorenzo Gontrani…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 609 KB
Your tags:
english, 2013
26
Experimental and in silico characterization of a biologically active inosose
Pistarà, Venerando
,
Lombardo, Giuseppe M.
,
Rescifina, Antonio
,
Bacchi, Alessia
,
D’Andrea, Felicia
,
Punzo, Francesco
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 722 KB
Your tags:
english, 2013
27
Do halogen and methyl substituents have electronic effects on the structures of simple disilanes? An experimental and theoretical study of the molecular structures of the series X3SiSiMe3(X
Atkinson, Sandra J.
,
Robertson, Heather E.
,
Hölbling, Margit
,
Mont, Wolf-Walther
,
Mitrofan, Cristina
,
Hassler, Karl
,
Masters, Sarah L.
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 302 KB
Your tags:
english, 2013
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