Synthesis, single-crystal X-ray diffraction, NLO and DFT studies of centrosymmetric 4-amino-3,5-dimethyl-1H-pyrazolium citrate monohydrate salt

B. Radhika ◽  
J. Prashanth ◽  
Srinivas Basavoju ◽  
S. Jyothi ◽  
B. Venkatram Reddy
Nevin Süleymanoğlu ◽  
Reşat Ustabaş ◽  
Yelda Bingöl Alpaslan ◽  
Fatih Eyduran ◽  
Cengiz Özyürek ◽  

Crystals ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 282
Assem Barakat ◽  
Saied M. Soliman ◽  
Matti Haukka ◽  
Abdullah Mohammed Al-Majid ◽  
Mohammad Shahidul Islam ◽  

One-pot synthesis of three enaminones, (E)-1-(4-chlorophenyl)-3-morpholinoprop-2-en-1-one 1, (E)-1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-en-1-one 2, and (E)-1-(4-chlorophenyl)-3-(pyrrolidin-1-yl)prop-2-en-1-one 3 were achieved. The synthetic protocol via three components reaction of p-chloroacetophenone with DMFDMA (N,N-dimethylformamid-dimethylacetal) and the corresponding secondary amines (morpholine/N-methylpiperazine/pyrrolidine) in dioxane under heating for 2.5–4 h at 102 °C yielded the requisite enaminones. This protocol has the advantage of no separation of intermediate, no need for column purification with quantitative yield for the target compounds. The chemical features of the β-enaminones 1–3 were assigned by NMR. β-Enaminones 1, and 2 were assigned by single crystal X-ray diffraction technique. The intermolecular interactions in the crystal structures were analyzed quantitatively using Hirshfeld analysis. The Cl…H and O…H hydrogen bonds are common in both compounds while the C-H…π and N…H contacts are more significant in 2 than 1. DFT studies were investigated to show the electronic and spectroscopic properties (NMR and UV-Vis) of the studied systems.

2016 ◽  
Vol 629 (1) ◽  
pp. 135-145 ◽  
S. Viveka ◽  
G. Vasantha ◽  
Dinesha ◽  
S. Naveen ◽  
N. K. Lokanath ◽  

2014 ◽  
Vol 118 (42) ◽  
pp. 24705-24713 ◽  
Ian F. Bruce-Smith ◽  
Boris A. Zakharov ◽  
Jernej Stare ◽  
Elena V. Boldyreva ◽  
Colin R. Pulham

CrystEngComm ◽  
2014 ◽  
Vol 16 (38) ◽  
pp. 9043-9053 ◽  
Francisca Orvay ◽  
Antonio Bauzá ◽  
Miquel Barceló-Oliver ◽  
Angel García-Raso ◽  
Joan J. Fiol ◽  

Five new compounds have been synthesized and characterized by elemental analysis, IR, NMR and single-crystal X-ray diffraction. They present interesting assemblies in the solid state dominated by H-bonding and anion–π interactions.

J. M. Galbraith ◽  
L. E. Murr ◽  
A. L. Stevens

Uniaxial compression tests and hydrostatic tests at pressures up to 27 kbars have been performed to determine operating slip systems in single crystal and polycrystal1ine beryllium. A recent study has been made of wave propagation in single crystal beryllium by shock loading to selectively activate various slip systems, and this has been followed by a study of wave propagation and spallation in textured, polycrystal1ine beryllium. An alteration in the X-ray diffraction pattern has been noted after shock loading, but this alteration has not yet been correlated with any structural change occurring during shock loading of polycrystal1ine beryllium.This study is being conducted in an effort to characterize the effects of shock loading on textured, polycrystal1ine beryllium. Samples were fabricated from a billet of Kawecki-Berylco hot pressed HP-10 beryllium.

Süheyla Özbey ◽  
F. B. Kaynak ◽  
M. Toğrul ◽  
N. Demirel ◽  
H. Hoşgören

AbstractA new type of inclusion complex, S(–)-1 phenyl ethyl ammonium percholorate complex of R-(–)-2-ethyl - N - benzyl - 4, 7, 10, 13 - tetraoxa -1- azacyclopentadecane, has been prepared and studied by NMR, IR and single crystal X-ray diffraction techniques. The compound crystallizes in space group

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