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Volume 26; Issue 4
Main
Structural Chemistry
Volume 26; Issue 4
Structural Chemistry
Volume 26; Issue 4
1
Quantum chemical study on influence of the substitution effect on the structural and electronic properties and intramolecular hydrogen bonding of 2-nitrophenyl hydrosulfide in ground and electronic excited state
Heydari, Hadiseh
,
Raissi, Heidar
,
Mollania, Fariba
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 799 KB
Your tags:
english, 2015
2
Theoretical insights into the reaction mechanism and solvation effect of conjugate addition of dimethyl propanedioate to 1-nitroprop-1-ene catalyzed by cinchona alkaloids
Jiang, Haiyang
,
Zhang, Guobin
,
Liu, Ying
,
Guo, Xuying
,
Liu, Zheng
,
Yan, Han
,
Liu, Huiling
,
Huang, Xuri
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 1.07 MB
Your tags:
english, 2015
3
Behavior of the bischelate platinum(II) complexes [Pt(S^N)(C^N)] (S^N = pyridine-2-thionate, C^N = 2-phenylpyridinate or benzo[h]quinolate) toward C–I bond activation; a DFT study
Darani, Farzane Ahmadi
,
Esmaeilbeig, Ahmad R.
,
Hosseini, Fatemeh Niroomand
,
Nabavizadeh, S. Masoud
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 1.20 MB
Your tags:
english, 2015
4
Theoretical aspects of the unexpected regiospecific synthesis of pyrazole-5-carboxylates from unsymmetrical enaminodiketones
Rozada, Thiago C.
,
da Silva, Michael J. V.
,
Gonçalves, Davana S.
,
Martins, Marcos A. P.
,
Pontes, Rodrigo M.
,
Gauze, Gisele F.
,
Basso, Ernani A.
,
Rosa, Fernanda A.
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 632 KB
Your tags:
english, 2015
5
RAHB concept and σ-skeleton in some oximes of 3-hydroxy fulvene; DFT, AIM, ELF and NBO studies
Vatanparast, Morteza
,
Nekoei, A-Reza
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 456 KB
Your tags:
english, 2015
6
The influence of cations and anions on some structural and electronic properties of single-walled zigzag boron nitride and aluminum nitride nanotubes: a computational study
Masoodi, Hamid Reza
,
Ebrahimi, Ali
,
Bagheri, Sotoodeh
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 8.89 MB
Your tags:
english, 2015
7
The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study
Zaboli, Maryam
,
Raissi, Heidar
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 7.26 MB
Your tags:
english, 2015
8
Synthesis, molecular structure, spectroscopic investigations and computational studies of (E)-1-(4-(4-(diethylamino)-2-hydroxybenzylideneamino)phenyl)ethanone
Kanaani, Ayoub
,
Ajloo, Davood
,
Ghasemian, Hasan
,
Kiyani, Hamzeh
,
Vakili, Mohamad
,
Mosallanezhad, Asiyeh
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 3.61 MB
Your tags:
english, 2015
9
A DFT study of inter- and intramolecular proton transfer in 2-selenobarbituric acid tautomers
Tavakol, Hossein
,
Keshavarzipour, Fariba
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 1.17 MB
Your tags:
english, 2015
10
Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole
Radula-Janik, Klaudia
,
Kupka, Teobald
,
Ejsmont, Krzysztof
,
Daszkiewicz, Zdzisław
,
Sauer, Stephan P. A.
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 1.04 MB
Your tags:
english, 2015
11
Structure, energetic performance, and decomposition mechanism of four azidoazoles
Yang, Junqing
,
Gong, Xuedong
,
Wang, Guixiang
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 430 KB
Your tags:
english, 2015
12
Kinetic and mechanistic insight into Lewis base and acid-mediated phenylselenoetherification of 2,6-dimethyl-hept-5-en-2-ol
Kostić, Marina D.
,
Divac, Vera M.
,
Puchta, Ralph
,
Bugarčić, Zorica M.
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 1.18 MB
Your tags:
english, 2015
13
Cyclosulfurization of C60and C70fullerenes: a DFT study
Anafcheh, Maryam
,
Ektefa, Fatemeh
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 1.29 MB
Your tags:
english, 2015
14
Theoretical analysis of the rotational barrier in ethane: cause and consequences
Baranac-Stojanović, Marija
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 417 KB
Your tags:
english, 2015
15
Dipeptides containing N-terminal threonine residues: quantum chemical structural studies on nonionic, zwitterionic and water-clustered systems
Das, Gunajyoti
,
Mandal, Shilpi
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 715 KB
Your tags:
english, 2015
16
Detailed atomistic molecular modeling of a potent type ΙΙ p38α inhibitor
Ebadi, Seyed Ahmad
,
Razzaghi-Asl, Nima
,
Khoshneviszadeh, Mehdi
,
Miri, Ramin
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 2.30 MB
Your tags:
english, 2015
17
Density functional theory (DFT) prediction of structural and spectroscopic parameters of cytosine using harmonic and anharmonic approximations
Wałęsa, Roksana
,
Kupka, Teobald
,
Broda, Małgorzata A.
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 818 KB
Your tags:
english, 2015
18
Theoretical insight into sulfur–aromatic interactions with extension to D2 receptor activation mechanism
Senćanski, Milan
,
Došen-Mićović, Ljiljana
,
Šukalović, Vladimir
,
Kostić-Rajačić, Sladjana
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 1.41 MB
Your tags:
english, 2015
19
A computational investigation of monosubstituted boroxines(RH2B3O3): structure and formation
Rao, Niny Z.
,
Larkin, Joseph D.
,
Bock, Charles W.
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 402 KB
Your tags:
english, 2015
20
Symmetry of icosahedral quasicrystals
Madison, A. E.
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 1.51 MB
Your tags:
english, 2015
21
NMR conformational analysis in solution of a potent class of cysteine proteases inhibitors
Rotondo, Archimede
,
Ettari, Roberta
,
Grasso, Silvana
,
Zappalà, Maria
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 1.07 MB
Your tags:
english, 2015
22
Theoretical study of electron-attracting ability of the nitro group: classical and reverse substituent effects
Stasyuk, Olga A.
,
Szatylowicz, Halina
,
Fonseca Guerra, Celia
,
Krygowski, Tadeusz M.
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 756 KB
Your tags:
english, 2015
23
ACS memorial plaques in New York City
Hargittai, Istvan
Journal:
Structural Chemistry
Year:
2015
Language:
english
File:
PDF, 2.10 MB
Your tags:
english, 2015
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