Volume 24, Issue 3

Search all Structural Chemistry articles

June 2013

Special collection of contributions honoring Aldo Domenicano

Issue Editors:

Anna Rita Campanelli,
Fabio Ramondo

27 articles in this issue

Aldo Domenicano and the structural chemistry of substituent effects: a personal tribute
Istvan Hargittai
Editorial 20 November 2012 Pages: 735 - 738
Introduction: a tribute to Professor Aldo Domenicano
Anna Rita Campanelli
Fabio Ramondo
Introduction 16 April 2013 Pages: 739 - 740
What are the enthalpy of formation and the stabilization energy of acrolein?
Errol Lewars
Joel F. Liebman
Original Research 02 December 2012 Pages: 741 - 744
Structure and energetic properties of 1,5-dinitrobiuret
Marina A. Suntsova
Ilya I. Marochkin
Olga V. Dorofeeva
Original Research 08 December 2012 Pages: 745 - 750
Conformational analysis of azepane, oxepane, silepane, phosphepane, thiepane and the azepanium cation by high level quantum mechanics
Jan Dillen
Original Research 22 January 2013 Pages: 751 - 762
Conformational preferences of fluorocyclohexane and 1-fluoro-1-silacyclohexane molecules: ab initio study and NBO analysis
Alexander V. Belyakov
Alexander A. Baskakov
Ingvar Arnason
Original Research 22 January 2013 Pages: 763 - 768
Conformational properties of 1-methyl-1-germacyclohexane: low-temperature NMR and quantum chemical calculations
Nanna Rut Jonsdottir
Ágúst Kvaran
Ragnar Bjornsson
Original Research 02 February 2013 Pages: 769 - 774
Conformational composition of meta- and ortho-fluoro(trifluoromethoxy)benzene as studied by vibrational spectroscopy
L. V. Khristenko
V. M. Senyavin
I. F. Shishkov
Original Research 16 April 2013 Pages: 775 - 787
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
Original Research 05 December 2012 Pages: 789 - 805
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
Nina I. Giricheva
Georgiy V. Girichev
Sergey N. Ivanov
Original Research 27 February 2013 Pages: 807 - 818
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
Valentina N. Petrova
Original Paper 07 April 2013 Pages: 819 - 826
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
Eric Block
Original Research 18 December 2012 Pages: 827 - 835
Group 14 structural variations: perhalo derivatives of the “dimetallenes”: dicarbenes, disilenes, digermenes, distannenes, and diplumbenes
Zoltán Varga
Magdolna Hargittai
Original Research 23 January 2013 Pages: 837 - 850
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 = H, F, Cl and Br)
Sandra J. Atkinson
Heather E. Robertson
Sarah L. Masters
Original Research 05 February 2013 Pages: 851 - 857
Structural variation, π-charge transfer, and transmission of electronic substituent effects in (E)-β-substituted styrenes: a quantum chemical study
Anna Rita Campanelli
Original Research 02 March 2013 Pages: 859 - 866
A computational study of 4-substituted biphenyls in their minimum energy conformation: twist angles, structural variation, and substituent effects
Anna Rita Campanelli
Aldo Domenicano
Original Research 15 March 2013 Pages: 867 - 876
The structure of μ-oxo dimer of aluminium(III) porphyrin: a theoretical study
Alexander V. Zakharov
Original Research 03 February 2013 Pages: 877 - 881
The molecular structure, bonding, and energetics of oxovanadium phthalocyanine: an experimental and computational study
Natalya V. Tverdova
Georgiy V. Girichev
Oskar I. Koifman
Original Research 03 April 2013 Pages: 883 - 890
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
Original Research 03 February 2013 Pages: 891 - 900
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
N. P. Kuzmima
Original Paper 29 March 2013 Pages: 901 - 908
The behavior of silicalite-1 under high pressure conditions studied by computational simulation
Carlos Torres
J. Gulín-González
G. B. Suffritti
Original Research 02 March 2013 Pages: 909 - 915
Theoretic study of the electronic spectra of neutral and cationic PaO and PaO₂
Attila Kovács
Ivan Infante
Laura Gagliardi
Original Research 07 April 2013 Pages: 917 - 925
Expanding the structural chemistry of the weakly coordinating closo-carborane CB₁₁H₁₂ ⁻: its monoiodo derivatives with and without C _5v symmetry
Drahomír Hnyk
Josef Holub
Michael Bühl
Original Research 15 March 2013 Pages: 927 - 932
Tautomerism in liquid 1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study
Marco Bellagamba
Luigi Bencivenni
Claudia Sadun
Original Research 06 March 2013 Pages: 933 - 943
Structure and solvation properties of aqueous sulfobetaine micelles in the presence of organic spin probes: a Molecular Dynamics simulation study
Alessia Di Giampaolo
Giorgio Cerichelli
Massimiliano Aschi
Original Research 02 February 2013 Pages: 945 - 953
Experimental and in silico characterization of a biologically active inosose
Venerando Pistarà
Giuseppe M. Lombardo
Francesco Punzo
Original Research 08 February 2013 Pages: 955 - 965
Structure–activity relationships of the antiviral D4T and seven 4′-substituted derivatives using MP2 and DFT methods
M. Alcolea Palafox
N. Iza
Original Research 15 March 2013 Pages: 967 - 980

Volume 24, Issue 3

Aldo Domenicano and the structural chemistry of substituent effects: a personal tribute

Introduction: a tribute to Professor Aldo Domenicano

What are the enthalpy of formation and the stabilization energy of acrolein?

Structure and energetic properties of 1,5-dinitrobiuret

Conformational analysis of azepane, oxepane, silepane, phosphepane, thiepane and the azepanium cation by high level quantum mechanics

Conformational preferences of fluorocyclohexane and 1-fluoro-1-silacyclohexane molecules: ab initio study and NBO analysis

Conformational properties of 1-methyl-1-germacyclohexane: low-temperature NMR and quantum chemical calculations

Conformational composition of meta- and ortho-fluoro(trifluoromethoxy)benzene as studied by vibrational spectroscopy

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

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

Molecular structure and barriers to internal rotation of α-naphthalenesulfonyl chloride: a study by gas-phase electron diffraction and quantum chemical calculations

Gas-phase structures of dithietane derivatives, including an electron diffraction study of 1,3-dithietane 1,1,3,3-tetraoxide

Group 14 structural variations: perhalo derivatives of the “dimetallenes”: dicarbenes, disilenes, digermenes, distannenes, and diplumbenes

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 = H, F, Cl and Br)

Structural variation, π-charge transfer, and transmission of electronic substituent effects in (E)-β-substituted styrenes: a quantum chemical study

A computational study of 4-substituted biphenyls in their minimum energy conformation: twist angles, structural variation, and substituent effects

The structure of μ-oxo dimer of aluminium(III) porphyrin: a theoretical study

The molecular structure, bonding, and energetics of oxovanadium phthalocyanine: an experimental and computational study

The molecular structures of tris(dipivaloylmethanato)chromium and tris(dipivaloylmethanato)cobalt determined by gas electron diffraction and density functional theory calculations

The molecular structure of tris-2,2,6,6-tetramethyl-heptane-3,5-dione indium: gas-phase electron diffraction and quantum chemical calculations

The behavior of silicalite-1 under high pressure conditions studied by computational simulation

Theoretic study of the electronic spectra of neutral and cationic PaO and PaO₂

Expanding the structural chemistry of the weakly coordinating closo-carborane CB₁₁H₁₂ ⁻: its monoiodo derivatives with and without C _5v symmetry

Tautomerism in liquid 1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study

Structure and solvation properties of aqueous sulfobetaine micelles in the presence of organic spin probes: a Molecular Dynamics simulation study

Experimental and in silico characterization of a biologically active inosose

Structure–activity relationships of the antiviral D4T and seven 4′-substituted derivatives using MP2 and DFT methods

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