Unveiling the relative stability and proton binding of non-classical Wells–Dawson isomers of [(NaF6)W18O54(OH)2]7− and [(SbO6)W18O54(OH)2]9−: a DFT study

2017 ◽  
Vol 46 (46) ◽  
pp. 16145-16158 ◽  
Author(s):  
Fu-Qiang Zhang ◽  
Jin-Ping Gao ◽  
Li-Kai Yan ◽  
Wei Guan ◽  
Ru-Xin Yao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
Relative Stability ◽  
Dft Study ◽  
Single Crystal Diffraction ◽  
Proton Binding ◽  
X Ray

Different behaviors of two Wells–Dawson (WD) species and their proton inclusion energies were revealed by DFT calculations and verified by X-ray single crystal diffraction studies.

scholarly journals Environmentally Friendly Nafion-Catalyzed Synthesis of Substituted 2-Ethyl-3-Methylquinolines from Aniline and Propionaldehyde under Microwave Irradiation

Catalysts ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 877
Author(s):  
Chieh-Kai Chan ◽  
Chien-Yu Lai ◽  
Cheng-Chung Wang
Keyword(s):  
Reaction Mechanism ◽  
Microwave Irradiation ◽  
Single Crystal ◽  
Diffraction Analysis ◽  
Environmentally Friendly ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Related Data ◽  
Heating Source ◽  
Chemical Structures

Herein, we report a facile synthetic methodology for the preparation of 2,3-dialkylquinolines from anilines and propionaldehydes. This cyclization involved environmentally friendly Nafion® NR50 as an acidic catalyst with microwave irradiation as the heating source. A series of substituted 2-ethyl-3-methylquinolines were prepared from various anilines and propionaldehyde derivatives through this protocol with good to excellent yields. Some new chemical structures were confirmed by X-ray single-crystal diffraction analysis and the related data were provided. The plausible reaction mechanism studies are also discussed.

scholarly journals Structural Diversity of Six Coordination Polymers Based on the Designed X-Shaped Ligand 1,1,1,1-Tetrakis[(3-pyridiniourea)methyl]methane

Molecules ◽  
2018 ◽  
Vol 23 (9) ◽  
pp. 2292 ◽  
Author(s):  
Qi-Long Zhang ◽  
Qing Yu ◽  
Hai-Fang Xie ◽  
Bo Tu ◽  
Hong Xu ◽  
...  
Keyword(s):  
Metal Ions ◽  
Single Crystal ◽  
Diffraction Analysis ◽  
Coordination Polymers ◽  
Chain Complex ◽  
Structural Diversity ◽  
Structural Comparison ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Loop Chain

In this study, six coordination polymers (CPs), {[Ag2(L)(CF3SO3)]·CF3SO3·2H2O·DMF}n (1), {[Ag(L)]·SbF6·4DMF·H2O}n (2), {[Zn(L)0.5(I)2]·3.75H2O}n (3), {[Cd2(L)(I)4(H2O)(DMF)]·4H2O·3DMF}n (4), {[Hg2(L)(I)4]·H2O·4DMF}n (5) and {[Hg2(L)(Cl)4]·2H2O·3DMF}n (6), were obtained based on the designed X-shaped urea-based ligand. X-ray single crystal diffraction analysis revealed that complex 1 displayed a 3D (3,4)-connected {6·82}{64·82}-tcj net. Complex 2 featured a 2D 4-connected {43·63} sheet. Complexes 3 and 5 exhibited a 1D polymeric loop chain. Complex 4 displayed a 1D polymeric fishbone chain. Complex 6 showed a 2D 4-connected {44·62}-sql sheet. Structural comparison revealed that not only the metal ions, but also the anions played crucial roles in the control of final structures.

scholarly journals One-pot tandem cyclization of enantiopure asymmetric cis-2,5-disubstituted pyrrolidines: Facile access to chiral 10-heteroazatriquinanes

2013 ◽  
Vol 9 ◽  
pp. 265-269 ◽  
Author(s):  
Ping-An Wang ◽  
Sheng-Yong Zhang ◽  
Henri B Kagan
Keyword(s):  
Single Crystal ◽  
Diffraction Analysis ◽  
Single Crystal Diffraction ◽  
One Pot ◽  
X Ray ◽  
Tandem Cyclization

A series of chiral 10-heteroazatriquinanes were synthesized from enantiopure asymmetric cis-2,5-disubstituted pyrrolidines through a one-pot tandem cyclization procedure. The structures and configurations of these new chiral 10-heteroazatriquinanes are confirmed by X-ray single-crystal diffraction analysis.

scholarly journals Synthesis, Characterization, and Crystal Structure of [Co4(CH3CO2)2L4]2[BPh4]4·0.5H2O, Where HL = 4-(Salicylaldiminato)antipyrine

2014 ◽  
Vol 2014 ◽  
pp. 1-6 ◽  
Author(s):  
Ramadan M. El-mehdawi ◽  
Abdussalam N. EL-dewik ◽  
Mufida M. Ben-Younes ◽  
Fathia A. Treish ◽  
Ramadan G. Abuhmaiera ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Schiff Base ◽  
Single Crystal ◽  
Elemental Analysis ◽  
Schiff Base Ligand ◽  
Title Complex ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Tridentate Schiff Base

The title complex was isolated as a red solid from the reaction of 4-(salicylaldiminato)antipyrine, HL, and cobalt (II) acetate in ethanol. The complex has been characterized by elemental analysis, FTIR, UV-Vis, and X-ray single crystal diffraction. Two crystallographically different cationic units, A and B, of the title complex are found. Both units are essentially isostructural; nevertheless, small differences exist between them. Both units contain four cobalt atoms arranged at the corners of distorted cubane-like core alternatively with phenoxy oxygen of the Schiff base. In both cases, one cobalt binds to three coordinated sites from the corresponding tridentate Schiff base ligand, and the fourth one was bonded by the acetate oxygen, and the fifth and the sixth donor sites come from the phenolate oxygen of another Schiff base ligand.

Leverage analysis of X-ray single crystal diffraction data from orthopyroxene and pigeonite

2002 ◽  
Vol 14 (4) ◽  
pp. 773-783 ◽  
Author(s):  
Marcello Merli ◽  
Fernando Cámara ◽  
Chiara Domeneghetti ◽  
Vittorio Tazzoli
Keyword(s):  
Single Crystal ◽  
Diffraction Data ◽  
Single Crystal Diffraction ◽  
X Ray

D'ansite-(Mn), Na21Mn2+(SO4)10Cl3 and d'ansite-(Fe), Na21Fe2+(SO4)10Cl3, two new minerals from volcanic fumaroles

2012 ◽  
Vol 76 (7) ◽  
pp. 2773-2783 ◽  
Author(s):  
F. Demartin ◽  
I. Campostrini ◽  
C. Castellano ◽  
C. M. Gramaccioli ◽  
M. Russo
Keyword(s):  
Single Crystal ◽  
Empirical Formula ◽  
Energy Dispersive Spectrometry ◽  
Chemical Analyses ◽  
Crystal Data ◽  
Unit Cell Parameters ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Cell Parameters ◽  
Fossa Crater

AbstractThe new minerals d'ansite-(Mn), Na21Mn2+(SO4)10Cl3, and d'ansite-(Fe), Na21Fe2+(SO4)10Cl3, occur as encrustations in fumaroles at Vesuvius, Naples, Italy and La Fossa crater, Vulcano, Aeolian Islands, Italy, respectively. Both minerals are cubic and crystallize in space group I3d. D'ansite-(Mn) forms colourless translucent tristetrahedral crystals up to 0.2 mm on edge; d'ansite-(Fe) forms aggregates of colourless to white complex isometric crystals of about the same size. Chemical analyses obtained by energy-dispersive spectrometry on an electron microprobe gave the following mean compositions: d'ansite-(Mn), Na2O 39.37, MnO 3.46, MgO 0.13, SO3 49.99, Cl 6.36, O=Cl–1.44, total 97.87 wt.%, corresponding to an empirical formula, on the basis of 43 anions, of Na20.61 (Mn2+0.79Mg0.05)Σ0.84S10.13O40.09Cl2.91; and d'ansite-(Fe), Na2O 39.12, FeO 4.18, MgO 0.12, SO3 49.91, Cl 6.81, O=Cl –1.54, total 98.60 wt.%, corresponding to an empirical formula of Na20.42(Fe2+0.94Mg0.05)Σ0.99S10.08O39.89Cl3.11. The six strongest reflections in the X-ray powder diffraction pattern of d'ansite-(Fe) [listed as dobs(Å) (I) (hkl)] are as follows: 2.807(100)(044), 2.570(37)(235), 1.714(29)(129), 3.384(27)(233), 3.113(26)(134), 2.108(15)(237). The unit-cell parameters obtained from single-crystal data are 15.9291(9) and 15.882(3) Å for d'ansite-(Mn) and d'ansite-(Fe), respectively. The structure of both minerals was refined, using single-crystal diffraction data, to final R parameters of 0.0309 and 0.0336 on reflections with I > 2σ(I). The structure contains three independent Na sites, one of which is partially occupied by Mn2+ or Fe2+, two independent sulfate anions and one chlorine site.

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