Crystal structure elucidation, Hirshfeld surface analysis, and DFT studies of a N-benzyl-3-phenylquinoxalin-2-amine

2021 ◽  
pp. 132271
Author(s):  
P. Akhileshwari ◽  
K.R. Kiran ◽  
M.A. Sridhar ◽  
M. P Sadashiva
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Structure Elucidation ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dft Studies

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.

Synthesis, Characterization, Crystal Structure, Hirshfeld surface analysis and DFT studies of novel compounds based on the methoxynaphthalene ring

2021 ◽  
pp. 130947
Author(s):  
El-Mahdi Ourhzif ◽  
Isabelle Abrunhosa-Thomas ◽  
Pierre Chalard ◽  
Mostafa Khouili ◽  
Yves Troin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dft Studies
Sign in / Sign up

Export Citation Format

Share Document