Volume 24, Issue 6 | Structural Chemistry

Structural Chemistry

Computational and Experimental Studies of Chemical and Biological Systems

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Volume 24, Issue 6

December 2013

Special Collection of Contributions Honoring Maria Victoria Roux

Issue Editors:

Joel F. Liebman,
James S. Chickos,
Rafael Notario

46 articles in this issue

Introduction: María Victoria Roux, colleague, calorimetrist, and friend
Joel F. Liebman
James S. Chickos
Rafael Notario
Original Research 24 October 2013 Pages: 1785 - 1787
Conformational preferences of RCH₂CH₂CN (R = CH₃, F, Cl) cyanides and their corresponding isocyanides
Al Mokhtar Lamsabhi
Otilia Mó
Jean-Claude Guillemin
Original Research 31 January 2013 Pages: 1789 - 1798
QSPR models for prediction of gas-to-heptane and gas-to-hexadecane solvation enthalpies of organic compounds from theoretical molecular descriptors
Hassan Golmohammadi
Zahra Dashtbozorgi
William E. Acree Jr.
Original Research 10 February 2013 Pages: 1799 - 1810
Experimental and computational study of the thermal decomposition of 3-buten-1-ol in m-xylene solution
Víctor López
Jairo Quijano
Rafael Notario
Original Research 24 February 2013 Pages: 1811 - 1816
The gas phase enthalpies of formation of hydrazine, its methylated derivatives, and the corresponding values for ammonia and its methylated derivatives
Rafael Notario
Thomas M. Klapötke
Joel F. Liebman
Original Research 27 February 2013 Pages: 1817 - 1819
Thermogravimetric method for a rapid estimation of vapor pressure and vaporization enthalpies of disubstituted benzoic acids: an attempt to correlate vapor pressures and vaporization enthalpies with structure
Stefano Vecchio
Original Research 06 March 2013 Pages: 1821 - 1827
The structure and energetics of pyrrolidinones, tetrahydrofuranones, piperidinones, and tetrahydropyranones: a computational study
Margarida S. Miranda
Joaquim C. G. Esteves da Silva
Joel F. Liebman
Original Research 12 March 2013 Pages: 1829 - 1839
Enthalpy of solvation correlations for organic solutes and gases dissolved in dichloromethane and 1,4-dioxane
Anastasia Wilson
Amy Tian
Michael H. Abraham
Original Research 15 March 2013 Pages: 1841 - 1853
Computational reexamination of the eclipsed conformation in cis-2-tert-butyl-5-(tert-butylsulfonyl)-1,3-dioxane
Eusebio Juaristi
Rafael Notario
Original Research 15 March 2013 Pages: 1855 - 1862
Thermochemistry of 2-methylbenzoxazole and 2,5-dimethylbenzoxazole: an experimental and computational study
Ana L. R. Silva
Álvaro Cimas
Maria D. M. C. Ribeiro da Silva
Original Research 15 March 2013 Pages: 1863 - 1872
Variational principles for mechanistic quantitative structure–activity relationship (QSAR) studies: application on uracil derivatives’ anti-HIV action
Mihai V. Putz
Nicoleta A. Dudaş
Original Research 29 March 2013 Pages: 1873 - 1893
Solution phase thermodynamics of strong electrolytes based on ionic concentrations, hydration numbers and volumes of dissolved entities
Raji Heyrovska
Review Article 29 March 2013 Pages: 1895 - 1901
Some thermodynamic properties of benzocaine
Chase Gobble
Alexis Gutterman
James S. Chickos
Original Research 03 April 2013 Pages: 1903 - 1907
Using only the very accurately known experimental enthalpy of hydrogenation of ethylene as a reference standard in the atomization method
Donald W. Rogers
Andreas A. Zavitsas
Original Research 06 April 2013 Pages: 1909 - 1921
Dibenzofuran and methyldibenzofuran derivatives: assessment of thermochemical data
Vera L. S. Freitas
José R. B. Gomes
Maria D. M. C. Ribeiro da Silva
Original Research 30 April 2013 Pages: 1923 - 1933
Energetic study of bromobenzonitrile isomers: insights on the intermolecular interactions, aromaticity and electronegativity
Inês M. Rocha
Tiago L. P. Galvão
Manuel A. V. Ribeiro da Silva
Original Research 01 May 2013 Pages: 1935 - 1944
Curtin–Hammett principle: application to benzene oxide–oxepin tautomers
Jessica Morgan
Arthur Greenberg
Original Research 01 May 2013 Pages: 1945 - 1956
Chemistry of HCNH⁺: mechanisms, structures, and relevance to Titan’s atmosphere
Nicholas J. Demarais
Zhibo Yang
Veronica M. Bierbaum
Original Research 07 May 2013 Pages: 1957 - 1963
Computational analysis of relative stabilities of polyazine N-oxides
Peter Politzer
Pat Lane
Jane S. Murray
Original Research 11 May 2013 Pages: 1965 - 1974
Thermochemical and structural study of a dibenzocycloheptane cyanoenamine
Stefan Perisanu
Iulia Contineanu
Joel F. Liebman
Original Research 23 May 2013 Pages: 1975 - 1980
The influence of methyl groups on the torsion angle and on the energetics of 1-phenylpyrrole derivatives: a thermodynamic and computational study
Ana Filipa L. O. M. Santos
Manuel A. V. Ribeiro da Silva
Original Research 30 May 2013 Pages: 1981 - 1992
A brief review of the methods used to evaluate vapour pressures and sublimation enthalpies
Ana R. R. P. Almeida
Manuel J. S. Monte
Review Article 01 June 2013 Pages: 1993 - 1997
Erratum to: A brief review of the methods used to evaluate vapour pressures and sublimation enthalpies
Ana R. R. P. Almeida
Manuel J. S. Monte
Erratum 23 October 2013 Pages: 1999 - 1999
A new approach for the estimation of sublimation enthalpies and vapor pressures of crystalline benzene derivatives
Manuel J. S. Monte
Ana R. R. P. Almeida
Original Research 06 June 2013 Pages: 2001 - 2016
Thermodynamically sick molecules: searching for defective experimental enthalpies of formation values using empirical and quantum chemistry methods
Rui C. Santos
Tânia S. Almeida
José A. Martinho Simões
Original Research 11 June 2013 Pages: 2017 - 2026
Thermochemical and structural properties of anthraquinones
Juan Z. Dávalos
Pilar Jiménez
Joel F. Liebman
Original Research 13 June 2013 Pages: 2027 - 2034
Pushing and pulling electrons: the effect on the heat of formation of trifluoromethyl compounds
John E. Bartmess
Joel Liebman
Original Research 23 June 2013 Pages: 2035 - 2045
Density functional theory study of Te(CN)₂, Te(CN)(NC), and Te(NC)₂ and their isomerizations
Ashwini Bundhun
Meenakshi D. Ramdany
Ponnadurai Ramasami
Review Article 12 July 2013 Pages: 2047 - 2057
Synthesis, structure, and thermochemistry of adduct formation between N-heterocyclic carbenes and isocyanates or mesitylnitrile oxide
Manuel Temprado
Subhojit Majumdar
Carl D. Hoff
Original Research 16 July 2013 Pages: 2059 - 2068
Linear model for estimating the entropy of formation of aqueous anions
Maja Ponikvar-Svet
Alecia T. Thomas
Joel F. Liebman
Original Research 20 August 2013 Pages: 2069 - 2082
The standard molar enthalpies of combustion and formation of 2-methylbenzothiazole, 2-methylbenzoxazole, and 2-methyl-2-thiazoline
Henoc Flores
Juan Mentado
M. Patricia Amador
Original Research 05 September 2013 Pages: 2083 - 2088
Mononuclear and polynuclear 5-coordinate zinc(II) model complexes: a quantum chemical calibration study of their structure and energy
Collin M. Mayhan
Tamas J. Szabo
Carol A. Deakyne
Original Research 20 September 2013 Pages: 2089 - 2099
Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 1–2) and the discipline
Maja Ponikvar-Svet
Diana N. Zeiger
Joel F. Liebman
Review Article 05 November 2013 Pages: 2101 - 2114
Substituents effect on thermal electrocyclic reaction of dihydroazulene–vinylheptafulvene photoswitch: a DFT study to improve the photoswitch
Nasir Shahzad
Riffat Un Nisa
Khurshid Ayub
Original Research 06 February 2013 Pages: 2115 - 2126
Mechanistic investigation and DFT calculation of the new reaction between S-methylisothiosemicarbazide and methyl acetoacetate
Violeta Marković
Svetlana Marković
Milan D. Joksović
Original Research 08 February 2013 Pages: 2127 - 2136
Theoretic study of DNA base guanine and adenine and protein residues’ binding mode of the trans geometries of new antitumor non-classical platinum complexes containing pyridine and picoline ligand
Tian Li
Yan Gao
Lixin Zhou
Original Research 12 February 2013 Pages: 2137 - 2148
Experimental and DFT study on complexation of Eu³⁺ with a macrocyclic lactam receptor
E. Makrlík
S. Záliš
Z. Sedláková
Original Research 13 February 2013 Pages: 2149 - 2153
Structural descriptors for the correlation of human blood:air partition coefficient of volatile organic molecules by QSPRs
Jabir H. Al-Fahemi
Original Research 13 February 2013 Pages: 2155 - 2161
Computational characterization of 2, 4, 6, 8, 10, 12, 13-heptaazatetracyclo [5.5.1.0^3,11.0^5,9]tridecanes as potential energetic compounds
Jian-ying Zhang
Fang Wang
Xue-dong Gong
Original Research 13 February 2013 Pages: 2163 - 2172
Quantum chemical investigation on the influence of amino substitution on proton affinity of oxazolidin-2-one
Damanjit Kaur
Ritika Sharma
Original Research 15 February 2013 Pages: 2173 - 2191
Cation- and/or anion-directed reaction routes. Could the desolvation pattern of isostructural coordination compounds be related to their molecular structure?
Berta Holló
Marko V. Rodić
Katalin Mészáros Szécsényi
Original Research 16 April 2013 Pages: 2193 - 2201
The influence of CH bond polarization on the self-association of 2-acylaminopyrimidines by NH/CH···O/N interactions: XRD, NMR, DFT, and AIM study
Borys Ośmiałowski
Erkki Kolehmainen
Satu Ikonen
Original Research Open access 16 May 2013 Pages: 2203 - 2209
Erratum to: Computational studies on the structures and energies of the tautomers of 1-amino-3-nitrotriazol-5-one-2-oxide
P. Ravi
Surya P. Tewari
Erratum 13 October 2013 Pages: 2211 - 2211
Eric Scerri (ed.): 30-SECOND ELEMENTS: The 50 most significant elements, each explained in half a minute
Istvan Hargittai
Book Review 09 October 2013 Pages: 2213 - 2214
An appreciation of the life and work of Dr. Jerome Karle
Lou Massa
Original Research 19 September 2013 Pages: 2215 - 2217
JEROME KARLE (1918–2013)—Nobel laureate; Charter member of the Editorial Board of Structural Chemistry
Istvan Hargittai
Magdolna Hargittai
Obituary 22 September 2013 Pages: 2219 - 2222