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Volume 24; Issue 6
Main
Structural Chemistry
Volume 24; Issue 6
Structural Chemistry
Volume 24; Issue 6
1
Mechanistic investigation and DFT calculation of the new reaction betweenS-methylisothiosemicarbazide and methyl acetoacetate
MarkoviÄ, Violeta
,
MarkoviÄ, Svetlana
,
JaniÄijeviÄ, Ana
,
RodiÄ, Marko V.
,
Leovac, Vukadin M.
,
TodoroviÄ, Nina
,
TrifunoviÄ, Snežana
,
JoksoviÄ, Milan D.
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 629 KB
Your tags:
english, 2013
2
Experimental and DFT study on complexation of Eu3+with a macrocyclic lactam receptor
MakrlÃk, E.
,
Záliš, S.
,
VaÅura, P.
,
Sedláková, Z.
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 332 KB
Your tags:
english, 2013
3
Energetic study of bromobenzonitrile isomers: insights on the intermolecular interactions, aromaticity and electronegativity
Rocha, Inês M.
,
Galvão, Tiago L. P.
,
Ribeiro da Silva, Maria D. M. C.
,
Ribeiro da Silva, Manuel A. V.
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 379 KB
Your tags:
english, 2013
4
Cation- and/or anion-directed reaction routes. Could the desolvation pattern of isostructural coordination compounds be related to their molecular structure?
Holló, Berta
,
RodiÄ, Marko V.
,
Bera, Oskar
,
JoviÄiÄ, Mirjana
,
Leovac, Vukadin M.
,
TomiÄ, Zoran D.
,
Mészáros Szécsényi, Katalin
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 501 KB
Your tags:
english, 2013
5
Computational analysis of relative stabilities of polyazineN-oxides
Politzer, Peter
,
Lane, Pat
,
Murray, Jane S.
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 768 KB
Your tags:
english, 2013
6
Thermodynamically sick molecules: searching for defective experimental enthalpies of formation values using empirical and quantum chemistry methods
Santos, Rui C.
,
Almeida, Tânia S.
,
Agapito, Filipe
,
Borges dos Santos, Rui M.
,
Martinho Simões, José A.
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 654 KB
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english, 2013
7
Pushing and pulling electrons: the effect on the heat of formation of trifluoromethyl compounds
Bartmess, John E.
,
Liebman, Joel
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 525 KB
Your tags:
english, 2013
8
Synthesis, structure, and thermochemistry of adduct formation between N-heterocyclic carbenes and isocyanates or mesitylnitrile oxide
Temprado, Manuel
,
Majumdar, Subhojit
,
Cai, Xiaochen
,
Captain, Burjor
,
Hoff, Carl D.
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 538 KB
Your tags:
english, 2013
9
Density functional theory study of Te(CN)2, Te(CN)(NC), and Te(NC)2and their isomerizations
Ashwini Bundhun, Meenakshi D. Ramdany, Jane S. Murray…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 722 KB
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english, 2013
10
Thermochemical and structural properties of anthraquinones
Juan Z. Dávalos, Pilar Jiménez, María Victoria Roux…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 399 KB
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english, 2013
11
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
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 1.07 MB
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english, 2013
12
A brief review of the methods used to evaluate vapour pressures and sublimation enthalpies
Ana R. R. P. Almeida, Manuel J. S. Monte
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 248 KB
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english, 2013
13
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
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 778 KB
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english, 2013
14
Thermochemical and structural study of a dibenzocycloheptane cyanoenamine
Stefan Perisanu, Iulia Contineanu, Ana Neacsu, Nigam P. Rath…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 304 KB
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english, 2013
15
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, Arto Valkonen…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 399 KB
Your tags:
english, 2013
16
Chemistry of HCNH+: mechanisms, structures, and relevance to Titan’s atmosphere
Nicholas J. Demarais, Zhibo Yang, Theodore P. Snow…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 458 KB
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english, 2013
17
Curtin–Hammett principle: application to benzene oxide–oxepin tautomers
Jessica Morgan, Arthur Greenberg
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 526 KB
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english, 2013
18
Dibenzofuran and methyldibenzofuran derivatives: assessment of thermochemical data
Vera L. S. Freitas, José R. B. Gomes…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 1.11 MB
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english, 2013
19
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
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 546 KB
Your tags:
english, 2013
20
Some thermodynamic properties of benzocaine
Chase Gobble, Alexis Gutterman, James S. Chickos
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 303 KB
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english, 2013
21
Solution phase thermodynamics of strong electrolytes based on ionic concentrations, hydration numbers and volumes of dissolved entities
Raji Heyrovska
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 336 KB
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english, 2013
22
Variational principles for mechanistic quantitative structure–activity relationship (QSAR) studies: application on uracil derivatives’ anti-HIV action
Mihai V. Putz, Nicoleta A. Dudaş
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 3.53 MB
Your tags:
english, 2013
23
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
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 1.22 MB
Your tags:
english, 2013
24
Computational reexamination of the eclipsed conformation incis-2-tert-butyl-5-(tert-butylsulfonyl)-1,3-dioxane
Eusebio Juaristi, Rafael Notario
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 599 KB
Your tags:
english, 2013
25
Enthalpy of solvation correlations for organic solutes and gases dissolved in dichloromethane and 1,4-dioxane
Anastasia Wilson, Amy Tian, Nishu Dabadge, William E. Acree Jr.…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 333 KB
Your tags:
english, 2013
26
The structure and energetics of pyrrolidinones, tetrahydrofuranones, piperidinones, and tetrahydropyranones: a computational study
Margarida S. Miranda, Joaquim C. G. Esteves da Silva, Chi Hon…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 1.08 MB
Your tags:
english, 2013
27
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
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 297 KB
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english, 2013
28
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
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 189 KB
Your tags:
english, 2013
29
Experimental and computational study of the thermal decomposition of 3-buten-1-ol inm-xylene solution
Víctor López, Jairo Quijano, Sofía Luna, Pablo Ruiz, Diego Rios…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 379 KB
Your tags:
english, 2013
30
Quantum chemical investigation on the influence of amino substitution on proton affinity of oxazolidin-2-one
Damanjit Kaur, Ritika Sharma
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 1.13 MB
Your tags:
english, 2013
31
Structural descriptors for the correlation of human blood:air partition coefficient of volatile organic molecules by QSPRs
Jabir H. Al-Fahemi
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 265 KB
Your tags:
english, 2013
32
Computational characterization of 2, 4, 6, 8, 10, 12, 13-heptaazatetracyclo [5.5.1.03,11.05,9]tridecanes as potential energetic compounds
Jian-ying Zhang, Fang Wang, Xue-dong Gong
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 551 KB
Your tags:
english, 2013
33
Theoretic study of DNA base guanine and adenine and protein residues’ binding mode of thetransgeometries of new antitumor non-classical platinum complexes containing pyridine and picoline ligand
Tian Li, Yan Gao, Juan Li, Lixin Zhou
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 880 KB
Your tags:
english, 2013
34
Substituents effect on thermal electrocyclic reaction of dihydroazulene–vinylheptafulvene photoswitch: a DFT study to improve the photoswitch
Nasir Shahzad, Riffat Un Nisa, Khurshid Ayub
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 883 KB
Your tags:
english, 2013
35
Conformational preferences of RCH2CH2CN (R
Al Mokhtar Lamsabhi,Otilia Mó,Manuel Yáñez,Jean-Claude Guillemin
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 566 KB
Your tags:
english, 2013
36
Linear model for estimating the entropy of formation of aqueous anions
Maja Ponikvar-Svet,Alecia T. Thomas,Bryan J. Dodson…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 518 KB
Your tags:
english, 2013
37
The standard molar enthalpies of combustion and formation of 2-methylbenzothiazole, 2-methylbenzoxazole, and 2-methyl-2-thiazoline
Henoc Flores,Juan Mentado,E. Adriana Camarillo,Arturo Ximello…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 244 KB
Your tags:
english, 2013
38
JEROME KARLE (1918–2013)—Nobel laureate; Charter member of the Editorial Board ofStructural Chemistry
Istvan Hargittai,Magdolna Hargittai
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 248 KB
Your tags:
english, 2013
39
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,John E. Adams,Carol A. Deakyne
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 471 KB
Your tags:
english, 2013
40
An appreciation of the life and work of Dr. Jerome Karle
Lou Massa
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 83 KB
Your tags:
english, 2013
41
Eric Scerri (ed.): 30-SECOND ELEMENTS: The 50 most significant elements, each explained in half a minute
Istvan Hargittai
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 195 KB
Your tags:
english, 2013
42
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
Journal:
Structural Chemistry
Year:
2013
File:
PDF, 94 KB
Your tags:
2013
43
Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 1–2) and the discipline
Maja Ponikvar-Svet,Diana N. Zeiger,Loryn R. Keating…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 344 KB
Your tags:
english, 2013
44
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
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 167 KB
Your tags:
english, 2013
45
Introduction: María Victoria Roux, colleague, calorimetrist, and friend
Joel F. Liebman,James S. Chickos,Rafael Notario
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 202 KB
Your tags:
english, 2013
46
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.
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 576 KB
Your tags:
english, 2013
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