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
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 ...
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
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···...
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
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...
Aromaticity under star dust conditions
Structural Chemistry - Tập 22 - Trang 971-975 - 2011
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...
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
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...
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
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...
A combined experimental and computational investigation of the binary mixtures of 2-methylcyclohexanol and isobutanol
Structural Chemistry - - 2021
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
Synthesis and molecular structure of potassium 3,5-dinitrophloroglucinolsulfonate monohydrate
Structural Chemistry - Tập 17 - Trang 445-450 - 2006
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 orthorhombic
system with space gro...
Aromatic amino acids adsorption on graphyne: a density functional theory study
Structural Chemistry - Tập 26 - Trang 5-10 - 2014
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...
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