Structural Chemistry

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Mutual enhancing effects of the σ-hole interactions and halogen/hydrogen-bonded interactions in the iodine-ylide containing complexes
Structural Chemistry - Tập 27 - Trang 927-937 - 2015
Ting Lang, Xueying Zhang, Lingpeng Meng, Yanli Zeng
The region of positive electrostatic potentials (σ-hole) has been found along the extension of the C–I bond in the iodine-ylide CH2IH, which suggests that the iodine-ylide could interact with nucleophiles to form weak, directional noncovalent interactions. MP2 calculations confirmed that the I···N σ-hole interaction exists in the CH2IH···NCX (X = H, F, Cl, Br, I) bimolecular complexes. The NCCl···...... hiện toàn bộ
Synthesis, crystal structure, and properties of copper(II) and manganese(II) complexes with azide and 3,4-di(2′-pyridyl)-1,2,5-oxadiazole
Structural Chemistry - Tập 18 - Trang 43-47 - 2006
Na Liu, Ai-Ling Cheng, Hui-Qi Peng, En-Qing Gao, Ming-Yuan He
Two transition metal complexes with azide and 3,4-di(2′-pyridyl)-1,2,5-oxadiazole (dpo), [Cu2(dpo)2(N3)4] (1), and [Mn(dpo)2(N3)2] (2), have been synthesized and characterized by single-crystal X-ray diffraction. The Cu(II) complex is binuclear with double end-on (EO) azido bridges, in which each Cu(II) ion assumes a distorted square pyramidal geometry, and each EO azido bridge adopts a quasi-symm...... hiện toàn bộ
The molecular structure of tris-2,2,6,6-tetramethyl-heptane-3,5-dione aluminium: gas-phase electron diffraction, quantum chemical calculations and X-ray crystallography
Structural Chemistry - - 2011
N. V. Belova, Bjoern Dalhus, G. V. Girichev, N. I. Giricheva, Arne Haaland, N. P. Kuzmima, T. A. Zhukova
Effect of alkali metal ions on water structure: insights into the pressure-like effect
Structural Chemistry - Tập 34 - Trang 165-180 - 2022
Abdelkarim Rjiba, Sahbi El Hog, Jawhar Jelassi, Rachida Dorbez-Sridi
This work reports an analysis using the Monte Carlo simulations of the effect of LiCl, NaCl, and KCl salts and high pressures on the structure of water. On the basis of a variety of several parameters connected to various aspects of the tetrahedral local structure of water and the nearest neighbor approach, we present in this paper a detailed comparison between the effect of applied pressure and t...... hiện toàn bộ
Slow Li + He Collisions: A Molecular State Treatment
Structural Chemistry - Tập 14 - Trang 455-465 - 2003
Bidhan C. Saha
Low-energy state-changing cross sections involving the ground state of He atoms and ground states of Li atoms are calculated using the semiclassical impact parameter close-coupling method based on a molecular states expansion to represent the electronic wave function. The plane wave translation factor is used considering a classical trajectory for the motion of the heavy particles. We approximate ...... hiện toàn bộ
Benzotriazol-based structure assemble directed by transition metals
Structural Chemistry - Tập 30 - Trang 227-235 - 2018
Ning-Ning Ji, Zhi-Qiang Shi, Hai-Liang Hu
Two coordination polymers, namely [Mn(L)2(H2O)2]n (1) and [Cd2(L)4(H2O)4]n (2) {HL = (benzotriazol-1-yloxy)-acetic acid}, have been synthesized and characterized by single-crystal X-ray diffraction as well as with infrared spectroscopy and elemental analysis. The results reveal that CP1 has 1D double chain structure, while CP2 features a 1D infinite chain structure. Additionally, there both exist ...... hiện toàn bộ
The stereochemistry of a nine-membered ring analogue of nefopam, a nonnarcotic analgesic drug
Structural Chemistry - Tập 6 - Trang 25-35 - 1995
Robert Glaser, Dror Shiftan, Marc Drouin
The solid-state structure of a (±)-homonefopam hydrogenfumarate salt having an-O(CH2)3N-fragment was determined by single-crystal X-ray diffraction analysis. Homonefopam hydrogenfumarate gave crystals belonging to the monoclinicP21/c space group, and at ambient temperaturea=10.220(1),b=18.187(2),c=10.687(2)A,Β=94.43(1)‡,V=1980.5(5)å3 Z=4,R(F)=0.039,R w =0.039,R ...... hiện toàn bộ
A personal reminiscence about theories used and misused in structural chemistry
Structural Chemistry - Tập 22 - Trang 247-251 - 2010
Lawrence S. Bartell
In the last half-century, chemists acquired enough information about the structures and force fields of molecules to formulate what appeared to be successful theories (better called models) of molecular properties. For various reasons, chemists relied particularly heavily on studies of small hydrogen-containing compounds to shape their thinking. As discussed in the following text, this led to some...... hiện toàn bộ
Conformational stability, barriers to internal rotation, normal coordinate analysis, and vibrational assignment of chloroacetyl bromide
Structural Chemistry - Tập 1 Số 1 - Trang 61-72 - 1990
Durig, J. R., Phan, H. V.
The infrared spectra (3200 to 30 cm−1) of gaseous and solid chloroacetyl bromide, CH2ClC(O)Br, and the Raman spectra (3200 to 10 cm−1) of the gas, liquid (with depolarization data), and solid have been recorded. From the observed asymmetric torsional transitions, the potential function governing internal rotation of the CH2Cl moiety has been determined with the following coefficients:V 1=336±11,V ...... hiện toàn bộ
Theoretical investigation on reaction pathways for ethylene epoxidation on Ti-decorated graphene
Structural Chemistry - - 2018
Jakkapan Sirijaraensre, Jumras Limtrakul
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