Structural Chemistry

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Relative Thermodynamic Stabilities of Isomeric Dimethyl Acetals Derived from 2-Acetyltetrahydrofuran. An Experimental and Computational Study
Structural Chemistry - - 2001
Esko Taskinen
In the presence of an acid catalyst, the dimethyl acetal of 2-acetyltetrahydrofuran (1) is converted into a mixture of three isomeric acetals composed of the reactant and two diastereomers of 2-methoxy-2-(1′-methoxyethyl)tetrahydrofuran (2). The relative thermodynamic stabilities of these acetals have now been determined by chemical equilibration. The least stable isomer is 1, in the liquid phase ...... hiện toàn bộ
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
Aromaticity under star dust conditions
Structural Chemistry - Tập 22 - Trang 971-975 - 2011
Roberto Salcedo, Lioudmila Fomina
Astronomical observations have revealed diffuse interstellar bands ranging from blue in the visible spectrum to the near IR. It has been suggested that these bands exist, owing to the presence of polyaromatic hydrocarbons or fullerene in the vicinity of certain stars, and constitute residual material from stellar explosions. The intention here is to study the relative stability of these species, w...... hiện toàn bộ
Correlation and multivariate analyses of spectroscopic and dihydropteroate synthase inhibitory activity data in 4-aminoaryl (multisubstituted aryl) sulfones
Structural Chemistry - Tập 3 - Trang 129-137 - 1992
Marina Cocchi, Dario Iarossi, M. Cristina Menziani, Pier G. De Benedetti, Chiaro Frassineti
Nuclear magnetic resonance (1H) and13C), vibrational spectroscopy, and quantum chemical calculations (complete neglect of differential overlap/2 [CNDO/2]) have been used to investigate 20 biologically active title compounds, inhibitors of the dihydropteroate synthase. The data obtained have been comparatively analyzed by correlation and multivariate analyses. The results obtained show that also in...... hiện toàn bộ
The Lewis acidities of gold(I) and gold(III) derivatives: a theoretical study of complexes of AuCl and AuCl3
Structural Chemistry - Tập 31 - Trang 1909-1918 - 2020
Cristina Trujillo, Goar Sánchez-Sanz, José Elguero, Ibon Alkorta
Chloride complexes of gold(I) (seventeen) and gold(III) (seventeen) with different ligands (including H, C, N, O, P, S as interacting atoms) have been studied at the CCSD(T)/CBS level. The computed geometries were compared with those found in the Cambridge Structural Database and the dissociation energies related with those previously reported in the literature by Yamamoto et al. Some special proc...... hiện toàn bộ
A combined experimental and computational investigation of the binary mixtures of 2-methylcyclohexanol and isobutanol
Structural Chemistry - - 2021
Zahra Fakhri, Shahram Ranjbar, Azim Soltanabadi
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
Synthesis and molecular structure of potassium 3,5-dinitrophloroglucinolsulfonate monohydrate
Structural Chemistry - Tập 17 - Trang 445-450 - 2006
Chen Hong-Yan, Zhang Tong-Lai, Zhang Jian-Guo, Yang Li, Guo Jin-Yu
A novel coordination polymer, potassium 3,5-dinitrophloroglucinolsulfonate monohydrate ([K(DNPGS) (H2O)] n ), was synthesized by the reaction of 3,5-dinitrophloroglucinolsulfonic acid (DNPGS) with potassium hydroxide in aqueous solution and the structure was determined by elemental analysis, IR and x-ray single-crystal diffraction analysis. The crystal belongs to ...... hiện toàn bộ
Aromatic amino acids adsorption on graphyne: a density functional theory study
Structural Chemistry - Tập 26 - Trang 5-10 - 2014
R. Majidi, A. R. Karami
To explore the possibility of using graphyne-based biosensors, adsorption of aromatic amino acids on graphyne has been investigated. We have studied the effect of phenylalanine, tryptophan, and tyrosine molecules on the electronic properties of graphyne within density functional theory. The optimal adsorption position, orientation, and distance of these molecules adsorbed on graphyne sheet have be...... hiện toàn bộ
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