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
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
The electronic structure and conformation of dimethylaminobenzonitrile
Structural Chemistry - Tập 3 - Trang 9-14 - 1992
Sherif A. Kafafi, John P. LaFemina, Gregory K. Schenter
Ab initio molecular orbital (MO) computations on the closed shell singlet ground state ofN, N-dimethylaminobenzonitrile (DMABN) are reported. Fully optimized structures of several conformers of DMABN were calculated at the HF/6-31G level of theory. Our results indicate that for each of these conformations the minimum energy structure has a trigonal (sp2 hybridized] amino nitrogen. The most stable ...... hiện toàn bộ
Exhaustive Enumeration of the Effects of Point Charge Mutations on the Electrostatically Driven Association of Hemoglobin Subunits, Using Weighted-Ensemble Brownian Dynamics Simulations
Structural Chemistry - - 2002
Eric W. Fisher, Atipat Rojnuckarin, Sangtae Kim
Electrostatic interactions between charged and otherwise polar residues in proteins, and between those residues and polar molecules nearby, are believed important in recognition of ligands, and have been investigated extensively through computer simulation. Electrostatic steering in protein dimerization was examined here by mutating each exposed surface residue of the homodimeric hemoglobin from t...... hiện toàn bộ
Nucleophilic properties of purine bases: inherent reactivity versus reaction conditions
Structural Chemistry - Tập 27 Số 2 - Trang 543-555 - 2016
Anna Stachowicz‐Kuśnierz, Jacek Korchowiec
Structural characterization of agmatine at physiological conditions
Structural Chemistry - Tập 17 - Trang 163-175 - 2006
Antonio Toninello, Valentina Battaglia, Mauro Salvi, Rita Calheiros, M. Paula M. Marques
The present work aims at determining the structure–activity relationships (SAR’s) which rule the biological function of agmatine (4-(aminobutyl)guanidinium, AGM), a biogenic amine produced by decarboxylation of arginine. Its structural preferences, both as an isolated molecule and in aqueous solution (namely at physiological conditions) were ascertained, by vibrational (Raman) spectroscopy coupled...... hiện toàn bộ
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