[PDF] Top 20 Crystal structure, DFT calculation, Hirshfeld surface analysis and energy framework study of 6 bromo 2 (4 bromophenyl)imidazo[1,2 a]pyridine
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Crystal structure, DFT calculation, Hirshfeld surface analysis and energy framework study of 6 bromo 2 (4 bromophenyl)imidazo[1,2 a]pyridine
... of energy framework energies is considered a powerful method for understanding the topology of the overall interactions of molecules in the ...different energy components, ...(E_tot) energy ... See full document
11
Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 4 [(prop 2 en 1 yloxy)methyl] 3,6 bis(pyridin 2 yl)pyridazine
... optimized structure of the title compound in the gas phase was generated theoretically via density functional theory (DFT) using standard B3LYP functional and 6–311 G(d,p) basis-set calculations ... See full document
11
Crystal structure, Hirshfeld surface analysis and DFT studies of 1,3 bis[2 methoxy 4 (prop 2 en 1 yl)phenoxy]propane
... the crystal, each independent molecule forms chains extending parallel to the b axis with its symmetry-related counterparts through C—H (ring) ...interactions. Hirshfeld surface analysis of ... See full document
12
Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 2 chloroethyl 2 oxo 1 (prop 2 yn 1 yl) 1,2 dihydroquinoline 4 carboxylate
... with 2-chloroethyl 2-oxo-1,2-dihydro- quinoline-4-carboxylate under phase-transfer catalysis condi- tions using tetra-n-butylammonium bromide (TBAB) as catalyst and potassium carbonate as ...and ... See full document
12
1 Chloro 4 [2 (4 chlorophenyl)ethyl]benzene and its bromo analogue: crystal structure, Hirshfeld surface analysis and computational chemistry
... of 2 kJ mol 1 within 4 4 4 unit ...The energy frameworks constructed for the clus- ters about the independent molecules A and B of (I) as well as that for (II) also indicate the ... See full document
15
Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6 chloro 2 ethoxyquinoline 4 carboxylate
... ethyl 6-chloro-2-[(2-chloro-7,8-dimethylquinolin-3-yl)methoxy]-4- phenylquinoline-3-carboxylate (KUVFEN; Khan et ...2010b), ... See full document
9
Crystal structure, Hirshfeld surface analysis and DFT studies of 2 [5 (4 methylbenzyl) 6 oxo 3 phenyl 1,6 dihydropyridazin 1 yl]acetic acid
... using Hirshfeld surface analysis and two-dimensional fingerprint ...the crystal packing are from H H ...the DFT/B3LYP/6–311 G++(d,p) basis ... See full document
10
Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 1 (1,3 benzothiazol 2 yl) 3 (2 hydroxyethyl)imidazolidin 2 one
... The main aim of these computations is to provide an inter- pretation of the experimental results. For this purpose, the structural parameters of equilibrium geometry for I in the gas phase have been computed using the ... See full document
12
Crystal structure, Hirshfeld surface analysis and DFT studies of ethyl 2 {4 [(2 ethoxy 2 oxoethyl)(phenyl)carbamoyl] 2 oxo 1,2 dihydroquinolin 1 yl}acetate
... and crystal structure of the title compound, along with the Hirshfeld surface (HS) analysis and density functional theory (DFT) computational calculations carried out at the ... See full document
13
Crystal structure and Hirshfeld surface analysis of 4 allyl 6 bromo 2 (4 chlorophenyl) 4H imidazo[4,5 b]pyridine
... substituted imidazo[4,5-b]pyridine derivatives (Bourichi et ...and crystal structures along with the Hirshfeld surface analysis of the title compound, a new ... See full document
11
Crystal structure, Hirshfeld surface analysis and DFT studies of 5 bromo 1 {2 [2 (2 chloroethoxy)ethoxy]ethyl}indoline 2,3 dione
... optimized structure of the title compound, (I), in the gas phase was generated theoretically via density functional theory (DFT) using standard B3LYP functional and 6-311G(d,p) basis-set calculations ... See full document
14
Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of methyl 4 [3,6 bis(pyridin 2 yl)pyridazin 4 yl]benzoate
... optimized structure of the title compound, (I), in the gas phase was generated theoretically via density functional theory (DFT) using the standard B3LYP functional and 6-311G(d,p) basis-set ... See full document
13
Crystal structure of (6 bromo 2 oxo 2H chromen 4 yl)methyl morpholine 4 carbodithioate
... All the chemicals used were of analytical reagent grade and were used directly without further purification. The title compound was synthesized according to the reported method (Devarajegowda et al., 2013). The compound ... See full document
8
Synthesis, crystallographic analysis and Hirshfeld surface analysis of 4 bromo 2 {[2 (5 bromo 2 nitrophenyl)hydrazin 1 ylidene]methyl} 5 fluorophenol
... A Hirshfeld surface analysis was performed to quantify the nature of the intermolecular ...The Hirshfeld surfaces were generated using ...(high) surface resolution. Fig. 3 shows the ... See full document
10
Crystal structure and Hirshfeld surface analysis of (E) 2 (5 bromo 2 hydroxybenzylidene)hydrazinecarbothioamide dimethyl sulfoxide monosolvate
... the 2-hydroxy- benzaldehyde thiosemicarbazone skeleton (or salicylaldehyde thiosemicarbazone) yielded 25 ...unsolvated bromo- and chloro-substituted analogues of the title compound mentioned above, ...and ... See full document
9
Crystal structure and Hirshfeld surface analysis of diiodido{N′ [(E) (phenyl)(pyridin 2 yl κN)methylidene]pyridine 2 carbohydrazide κ2N′,O}cadmium(II)
... the Hirshfeld surface. The percentage contributions and Hirshfeld surfaces for H I /I H contacts ...percentage surface contributions in given in Table ... See full document
12
N′ [1 (5 Bromo 2 hydroxyphenyl)ethylidene]isonicotinohydrazide monohydrate: crystal structure and Hirshfeld surface analysis
... the surface results from the O—H O hydrogen bonds and short interatomic contacts involving these atoms only (Table 2 and ...Table 2, and appears as a symmetrical distribution of points showing ... See full document
12
Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3 cyclohexanebis(methylammonium): [3 (azaniumylmethyl)cyclohexyl]methanaminium dinitrate
... the crystal, the (CHMA) 2+ cations and nitrate anions are linked by N—H O hydrogen bonds into infinite layers parallel to the ac plane ...network structure (Fig. 4). As seen in Table 1, ... See full document
11
Crystal structure and Hirshfeld surface analysis of (2E) 3 (3 bromo 4 fluorophenyl) 1 (3,4 dimethoxyphenyl)prop 2 en 1 one
... Geometry . All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, ... See full document
9
SYNTHESIS, SPECTRAL CHARACTERIZATION AND BIOLOGICAL STUDIES OF ZINC (II) COMPLEX CONTAINING MIXED LIGANDS SCHIFF BASE (4 BROMO (2 CARBOXYPHENYL) PYRIDINE 2 YL ETHYLENE AMINE) AND 1, 10 PHENANTHROLINE
... base, 4-bromo- (2-carboxyphenyl)-pyridine-2-yl ethylene amine and secondary ligand 1,10 - phenanthroline and zinc tetra fluoro borate salt with 1:1:1 molar ... See full document
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