Synthesis, spectral characterization, single crystal X-ray diffraction and DFT studies of 4-((2,4,5-triphenyl-1H-imidazol-1-yl)methyl)pyridine derivatives

2015 ◽  
Vol 1084 ◽  
pp. 74-81 ◽  
Author(s):  
R. Rajkumar ◽  
A. Kamaraj ◽  
S. Bharanidharan ◽  
H. Saleem ◽  
K. Krishnasamy
Keyword(s):  
Single Crystal ◽  
Spectral Characterization ◽  
Pyridine Derivatives ◽  
Dft Studies ◽  
X Ray Diffraction ◽  
X Ray ◽  
Methyl Pyridine

Experimental (13C NMR, 1H NMR, FT-IR, single-crystal X-ray diffraction) and DFT studies on 3,4-bis(isoproylamino)cyclobut-3-ene-1,2-dione

2011 ◽  
Vol 83 (1) ◽  
pp. 472-477 ◽  
Author(s):  
Nevin Süleymanoğlu ◽  
Reşat Ustabaş ◽  
Yelda Bingöl Alpaslan ◽  
Fatih Eyduran ◽  
Cengiz Özyürek ◽  
...  
Keyword(s):  
Single Crystal ◽  
1H Nmr ◽  
13C Nmr ◽  
Dft Studies ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ft Ir

scholarly journals One-Pot Synthesis, X-ray Single Crystal and Molecular Insight of Enaminone-Based β-Morpholino-/N-Methylpiperazinyl-/Pyrrolidinylpropiophenone

Crystals ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 282
Author(s):  
Assem Barakat ◽  
Saied M. Soliman ◽  
Matti Haukka ◽  
Abdullah Mohammed Al-Majid ◽  
Mohammad Shahidul Islam ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Single Crystal ◽  
Spectroscopic Properties ◽  
Secondary Amines ◽  
Dft Studies ◽  
X Ray Diffraction ◽  
One Pot ◽  
X Ray ◽  
One Pot Synthesis ◽  
Hirshfeld Analysis

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.

Synthesis, characterization, single crystal X-ray diffraction and DFT studies of ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate

2016 ◽  
Vol 629 (1) ◽  
pp. 135-145 ◽  
Author(s):  
S. Viveka ◽  
G. Vasantha ◽  
Dinesha ◽  
S. Naveen ◽  
N. K. Lokanath ◽  
...  
Keyword(s):  
Single Crystal ◽  
Dft Studies ◽  
X Ray Diffraction ◽  
X Ray

Structural Properties of Nickel Dimethylglyoxime at High Pressure: Single-Crystal X-ray Diffraction and DFT Studies

2014 ◽  
Vol 118 (42) ◽  
pp. 24705-24713 ◽  
Author(s):  
Ian F. Bruce-Smith ◽  
Boris A. Zakharov ◽  
Jernej Stare ◽  
Elena V. Boldyreva ◽  
Colin R. Pulham
Keyword(s):  
High Pressure ◽  
Single Crystal ◽  
Structural Properties ◽  
Dft Studies ◽  
X Ray Diffraction ◽  
X Ray

Synthesis, X-ray characterization and DFT studies of bis-N-imidazolylpyrimidine salts: the prominent role of hydrogen bonding and anion–π interactions

CrystEngComm ◽  
2014 ◽  
Vol 16 (38) ◽  
pp. 9043-9053 ◽  
Author(s):  
Francisca Orvay ◽  
Antonio Bauzá ◽  
Miquel Barceló-Oliver ◽  
Angel García-Raso ◽  
Joan J. Fiol ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Single Crystal ◽  
Elemental Analysis ◽  
Dft Studies ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Interactions ◽  
New Compounds

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.

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

2022 ◽  
Author(s):  
B. Radhika ◽  
J. Prashanth ◽  
Srinivas Basavoju ◽  
S. Jyothi ◽  
B. Venkatram Reddy
Keyword(s):  
Single Crystal ◽  
Dft Studies ◽  
X Ray Diffraction ◽  
X Ray
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