Volume 23; Issue 3

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Structural Chemistry
Volume 23; Issue 3

Structural Chemistry

Volume 23; Issue 3

1

Structure and thermodynamic properties of nitroformic acid, nitroformyl nitrate, and ammonium nitroformate

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 720 KB

english, 2012

2

On molecular dynamics of the diamond D5seeds

Beata Szefler, Mircea V. Diudea

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 469 KB

english, 2012

3

A discussion on the electronic structure ofarachno-borane B4H10

Rongbao Liao, Lanlan Chai, Rongjian Sa

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 812 KB

english, 2012

4

First-principles study of the structure, mechanical properties, and phase stability of crystalline zirconia under high pressure

Weihua Zhu, Rongshan Wang, Guogang Shu, Ping Wu, Heming Xiao

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 823 KB

english, 2012

5

Electronic properties of the halogen bonds Z3CX···Y−between halide anions and methyl halides

Ying Zhang, An-Yong Li, Li-Juan Cao

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 506 KB

english, 2012

6

Molecular structure and character of bonding of mono and divalent metal cations (Li+, Na+, K+, Mg2+, Ca2+, Zn2+, and Cu+) with guanosine: AIM and NBO analysis

Maryam S. Ahmadi, Mehdi Shakourian-Fard, Alireza Fattahi

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 656 KB

english, 2012

7

New organic–inorganic hybrid structure based on paradodecatungstate clusters and imidazolium cations

Sana Chaalia, Jean-Claude Daran, Amor Haddad

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 573 KB

english, 2012

8

Hydrogen-bonding interactions in acetonitrile oligomers using density functional theory method

Bhagwat Kharat, Vinayak Deshmukh, Ajay Chaudhari

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 307 KB

english, 2012

9

A combined crystallographic, spectroscopic, antimicrobial, and computational study of novel dipicolinate copper(II) complex with 2-(2-hydroxyethyl)pyridine

Ömer Tamer, Bahtiyar Sarıboğa, İbrahim Uçar

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 683 KB

english, 2012

10

A theoretical study of CO adsorption on aluminum nitride nanotubes

Javad Beheshtian, Zargham Bagheri, Mohammad Kamfiroozi, Ali Ahmadi

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 352 KB

english, 2012

11

The adsorptions of silver-doped small gold clusters toward carbon monoxide molecule

Xiangjun Kuang, Xinqiang Wang, Gaobin Liu

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 495 KB

english, 2012

12

Structural analysis of aristolochic acids and aristolactams by correlations between calculated and experimental13C NMR chemical shifts

Alison G. Pacheco, Viviane C. Abreu, Heitor A. De Abreu, Dorila Piló-Veloso, Antônio F. de C. Alcântara

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 430 KB

english, 2012

13

Theoretical study of spectroscopy, interaction, and dissociation of linear and T-shaped isomers of RgClF (Rg

Srimanta Pakhira, Debasish Mandal, Bhaskar Mondal, Abhijit K. Das

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 454 KB

english, 2012

14

Theoretical study on the mechanism of cycloaddition reaction between dichlorogermylene silylene (Cl2Ge=Si:) and acetaldehyde

Xiuhui Lu, Junfeng Han, Yongqing Li, Zhina Wang

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 641 KB

english, 2012

15

Theoretical study on the hydrogen bonding of five-membered heteroaromatics with water

Damanjit Kaur, Shweta Khanna

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 420 KB

english, 2012

16

MP2 study on the hydrogen bonding interaction between 5-hydroxy-5-methylhydantoin and DNA bases: A, C, G, T

Zai Ming Qiu, Hua Zhen Cai, Hui Ping Xi, Yong Mei Xia, Hai Jun Wang

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 457 KB

english, 2012

17

The saturated hydrides of C60:F5F6PK F5F7isomers

Li-Hua Gan, Qing Chang, Li Xu, Zuo-Hua Liu, Jun Du, Chang-Yuan Tao

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 369 KB

english, 2012

18

The quantum chemical calculation of NMR two-bond spin–spin coupling constants in the N−···H–OH

Hossein Roohi, Behnaz Moghadam

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 478 KB

english, 2012

19

Conformational analysis of caprolactam, cycloheptene and caprolactone

Ferdinand Groenewald, Jan Dillen

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 352 KB

english, 2012

20

Computational study on energetic properties of nitro derivatives of furan substituted azoles

Vikas D. Ghule, Dharavath Srinivas, S. Radhakrishnan, Pandurang M. Jadhav, Surya P. Tewari

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 257 KB

english, 2012

21

A combined experimental and DFT study on the complexation of Mg2+with beauvericin

E. Makrlík, P. Toman, P. Vaňura

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 456 KB

english, 2012

22

The conformational spaces of dinaphthyl ketones, dinaphthyl thioketones, and dinaphthyl diazomethanes: 1-substituted naphthalenes versus 2-substituted naphthalenes

Naela Assadi, Sergey Pogodin, Shmuel Cohen, Israel Agranat

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 771 KB

english, 2012

23

Structural evidence for the arc-shaped topology of hetero[5]polynorbornanes

Pavle Trošelj, Anamarija Briš, Yasujiro Murata, Davor Margetić

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 819 KB

english, 2012

24

Electron-density studies on hydrogen bonding in chromone derivatives. Part II: comparative study

Magdalena Małecka, Lilianna Chęcińska, Carsten Paulmann

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 341 KB

english, 2012

25

Hydrolysis mechanism of anticancer Pd(II) complexes with coumarin derivatives: a theoretical investigation

Marta E. Alberto, Carlo Cosentino, Nino Russo

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 828 KB

english, 2012

26

Tacticity of poly(butyl-α-cyanoacrylate) chains in nanoparticles: NMR spectroscopy and DFT calculations

Nadezhda Markova, Galya Ivanova, Venelin Enchev, Margarita Simeonova

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 479 KB

english, 2012

27

Ab initio study of mechanism of forming bis-heterocyclic compound with Si and Ge between dimethylsilylene germylidene (Me2Si=Ge:) and ethene

Xiuhui Lu, Zhenxia Lian, Yongqing Li, Zhina Wang

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 543 KB

english, 2012

28

Influence of the water molecules (n

Mehdi Shakourian-Fard, Mohammadreza Nasiri, Alireza Fattahi, Majid Vafaeezadeh

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 695 KB

english, 2012

29

A theoretical study of 1:1 and 1:2 complexes of acetylene with nitrosyl hydride

Mohammad Solimannejad, Masumeh Gharabaghi, Ibon Alkorta, Goar Sánchez-Sanz

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 479 KB

english, 2012

30

Theoretical study on germylenoid H2GeFBeF

Wen-Zuo Li, Quan-Zhen Cao, Yu-Wei Pei, Ran Li, Hong-Jie Zhu, Qing-Zhong Li, Jian-Bo Cheng

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 259 KB

english, 2012

31

The influence of steric hindrance on conformation properties and molecular structure of 2,4,6-trinitrobenzenesulfonic acid: gas electron diffraction and quantum chemical calculations

Nina I. Giricheva, Georgiy V. Girichev, Yulia S. Medvedeva, Sergey N. Ivanov, Vyacheslav M. Petrov

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 805 KB

english, 2012

32

Adsorption of 2,4,6-trinitrotoluene on Al(111) ultrathin film: periodic DFT calculations

Su-Qin Zhou, Xue-Hai Ju, Xu Gu, Feng-Qi Zhao, Jian-Hua Yi

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 781 KB

english, 2012

33

Factors affecting relative stabilities and proton affinities of oxazolidinone and its N,C5-formyl derivatives

Damanjit Kaur, Ritika Sharma

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 1004 KB

english, 2012

34

Comprehensive study of the structure of aluminum trihalides from electron diffraction and computation

Zoltán Varga, Mária Kolonits, Magdolna Hargittai

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 654 KB

english, 2012

35

Aromaticity of pentafulvene’s complexes with alkaline metal atoms

Wojciech P. Oziminski, Tadeusz M. Krygowski, Siamak Noorizadeh

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 431 KB

english, 2012

36

A theoretical reappraisal of the cyclol hypothesis

Ibon Alkorta, Goar Sánchez-Sanz, Cristina Trujillo, Luis Miguel Azofra, José Elguero

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 517 KB

english, 2012

37

H. C. Brown Centennial (1912–2004)

Balazs Hargittai

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 418 KB

english, 2012

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