Volume 27; Issue 5

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Structural Chemistry
Volume 27; Issue 5

Structural Chemistry

Volume 27; Issue 5

1

A comparative MP2 study between water- and acid-assisted proton transfer: allophanic acid as a case of study

Hajipour, Abdol Reza, Karimzadeh, Morteza, Ghorbani, Sirous, Farrokhpour, Hossein, Najafi Chermahini, Alireza

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 2.34 MB

english, 2016

2

Computational study of the thermal decomposition of 2-methylbutyraldehyde and 2-pentanone through retro-ene reactions

Ruiz, Pablo, Castro, Manuela, López, Steffanía, Zapata, Ángela, Quijano, Jairo, Notario, Rafael

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.04 MB

english, 2016

3

Varieties in structures of Co(II), Ni(II) and Cu(II) coordination compounds based on dimethyl pyridin-2-ylcarbamoylphosphoramidate

Shatrava, Iu., Ovchynnikov, V., Gubina, K., Shishkina, S., Shishkin, O., Amirkhanov, V.

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.99 MB

english, 2016

4

The role of cesium fluoride in aryl propargyl ether Claisen rearrangement and its mechanistic elucidation: a theoretical study

Menkir, Mengistu Gemech, Srinivasadesikan, Venkatesan, Lee, Shyi-Long

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.59 MB

english, 2016

5

Transferability of cocrystallization propensities between aromatic and heteroaromatic amides

Cysewski, Piotr

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 760 KB

english, 2016

6

Influence of conformational parameters on physical properties of copolyimides containing pendant diphenylphosphine oxide units

Carja, Ionela-Daniela, Serbezeanu, Diana, Bruma, Maria, Ronova, Inga A., Belomoina, Nataliya M.

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.49 MB

english, 2016

7

Hydrogen physisorption energies for bumpy, saturated, nitrogen-doped single-walled carbon nanotubes

Contreras, M. Leonor, Villarroel, Ignacio, Rozas, Roberto

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 3.98 MB

english, 2016

8

Computational thermochemistry of C-nitroso compounds

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 428 KB

english, 2016

9

Theoretical study on the H2S activation by PtCH2+in the gas phase

Wang, Qingyun, Tong, Yongchun, Xu, Xinjian, Wang, Yongcheng

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 2.31 MB

english, 2016

10

The influence of substituents on cooperativity between CH···πand N···H hydrogen bonds in a T-shaped configuration: X-benzene⊥(FH···pyrazine···HF) complexes as a working model

Masoodi, Hamid Reza, Bagheri, Sotoodeh, Saeednia, Samira, Mohammadi, Marziyeh, Raeisipoor, Ali Reza

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 821 KB

english, 2016

11

Evaluations of AMBER force field parameters by MINA approach for copper-based nucleases

Liu, Chunmei, Zhang, Bin, Zhu, Yanyan, Tang, Mingsheng

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 2.84 MB

english, 2016

12

A computational study of azaphospholes: anions and neutral tautomers

Alkorta, Ibon, Elguero, José

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.09 MB

english, 2016

13

Monte Carlo-based QSAR modeling of dimeric pyridinium compounds and drug design of new potent acetylcholine esterase inhibitors for potential therapy ofmyasthenia gravis

Sokolović, Dušan, Stanković, Veroljub, Toskić, Dragan, Lilić, Ljubiša, Ranković, Goran, Ranković, Jasmina, Nedin-Ranković, Gorana, Veselinović, Aleksandar M.

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 881 KB

english, 2016

14

Theoretical investigation of the nature and strength of simultaneous interactions of π–π stacking and halogen bond including NMR, SAPT, AIM and NBO analysis

Gholipour, Alireza, Farhadi, Saeed, Neyband, Razeih Sadat

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 965 KB

english, 2016

15

Proton transfer in the molecular complexes of phosphorus acids with DMSO

Fedorova, Irina V., Safonova, Lyubov P.

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 642 KB

english, 2016

16

The response electron–electron repulsion energy and energy component analysis in CC/MBPT methods

Salter, E. A., Wierzbicki, A.

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 461 KB

english, 2016

17

The staple role of hydrogen and halogen bonds in crystalline (E)-8-((2,3-diiodo-4-(quinolin-8-ylthio)but-2-en-1-yl)thio)quinolin-1-ium triiodide

Bartashevich, E. V., Stash, A. I., Batalov, V. I., Yushina, I. D., Drebushchak, T. N., Boldyreva, E. V., Tsirelson, V. G.

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.68 MB

english, 2016

18

Organocatalytic activity of [3]ferrocenophanes: a computational study

Buzsáki, Dániel, Kelemen, Zsolt, Nyulászi, László

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.04 MB

english, 2016

19

Interactions between temozolomide and quercetin

Kasende, Okuma Emile, Nzuwah-Nziko, Vincent de Paul, Scheiner, Steve

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.42 MB

english, 2016

20

Michael Polanyi—pupils and crossroads—on the 125th anniversary of his birth

Hargittai, Istvan

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 3.39 MB

english, 2016

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