Crystal structure elucidation and DFT studies of imidazopyridine-pyrazoline derivative

2022 ◽  
Vol 1251 ◽  
pp. 132063
Author(s):  
P. Akhileshwari ◽  
K. Sharanya ◽  
Hamdi Hamid Sallam ◽  
M.A. Sridhar ◽  
N.K. Lokanath
Keyword(s):  
Crystal Structure ◽  
Structure Elucidation ◽  
Dft Studies ◽  
Pyrazoline Derivative

Multicoloured Thiophene Based AIEgens: Single Crystal Structure Elucidation, Spectral Behaviour and DFT Studies

2018 ◽  
Vol 3 (13) ◽  
pp. 3803-3813 ◽  
Author(s):  
Makesh Mohan ◽  
Srikala Pangannaya ◽  
M. N. Satyanarayan ◽  
Darshak R. Trivedi
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Structure Elucidation ◽  
Single Crystal Structure ◽  
Dft Studies ◽  
Spectral Behaviour

scholarly journals Synthesis, crystal structure elucidation, Hirshfeld surface analysis, 3D energy frameworks and DFT studies of 2-(4-fluorophenoxy) acetic acid

2021 ◽  
Vol 12 (3) ◽  
pp. 304-313
Author(s):  
Akhileshwari Prabhuswamy ◽  
Yasser Hussein Eissa Mohammed ◽  
Fares Hezam Al-Ostoot ◽  
Geetha Doddanahalli Venkatesh ◽  
Sridhar Mandayam Anandalwar ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Acetic Acid ◽  
Surface Analysis ◽  
Structure Elucidation ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dft Studies ◽  
Crystal Data ◽  
Monoclinic Crystal System ◽  
Monoclinic Crystal

The compound 2-(4-fluorophenoxy) acetic acid was synthesized by refluxing, 4-fluoro-phenol as a starting material with ethyl chloroacetate in acetone as solvent. The compound crystallizes in the monoclinic crystal system with the space group P21/c. Crystal data for C8H7FO3, a = 13.3087(17) Å, b = 4.9912(6) Å, c = 11.6018(15) Å, β = 104.171(4)°, V = 747.21(16) Å3, Z = 4, T = 293(2) K, μ(CuKα) = 1.142 mm-1, Dcalc = 1.512 g/cm3, 8759 reflections measured (13.72° ≤ 2Θ ≤ 130.62°), 1246 unique (Rint = 0.0528) which were used in all calculations. The final R1 was 0.0458 (>2sigma(I)) and wR2 was 0.1313 (all data). The structure was stabilized by C-H···O and C-H···Cg interactions. The intermolecular interactions in the crystal were studied using Hirshfeld surface analysis. 3D energy frameworks were computed to visualize the packing modes. DFT calculations were performed. The FMOs were studied to estimate the kinetic stability and reactivity of the molecule. The MEP surface was generated to investigate the charge distribution and chemical reactive sites in the molecule.

Photochemical Reaction of Mo(CO)6with Et2GeH2: NMR and DFT Studies of Reaction Products; Crystal Structure of a Novel Complex [{Mo(μ-η2-H−GeEt2)(CO)4}2]

2009 ◽  
Vol 28 (20) ◽  
pp. 5857-5865 ◽  
Author(s):  
Magdalena Zyder ◽  
Andrzej Kochel ◽  
Jarosław Handzlik ◽  
Teresa Szymańska-Buzar
Keyword(s):  
Crystal Structure ◽  
Photochemical Reaction ◽  
Dft Studies ◽  
Reaction Products ◽  
Novel Complex
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