Spectral studies of 2-pyrazoline derivatives: structural elucidation through single crystal XRD and DFT calculations.
A series of biologically active N-thiocarbamoyl pyrazoline derivatives have been synthesized using anhydrous potassium carbonate as the catalyst. All the synthesized compounds were characterized by FT-IR, (1)H NMR, (13)C NMR spectral studies, LCMS, CHN Analysis and X-ray diffraction analysis (compound 7). In order to supplement the XRD parameters, molecular modelling was carried out by Gaussian 03W. From the optimized structure, the energy, dipolemoment and HOMO-LUMO energies of all the systems were calculated.
Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamil Nadu, India.
D
D
Chinnaraja
Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamil Nadu, India. Electronic address: chemrajalaksmi@gmail.com.
R
R
Rajalakshmi
CAS in Crystallography and Biophysics, University of Madras, Chennai 600 025, Tamil Nadu, India.
T
T
Srinivasan
CAS in Crystallography and Biophysics, University of Madras, Chennai 600 025, Tamil Nadu, India.
D
D
Velmurugan
Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamil Nadu, India.
J
J
Jayabharathi
D018360:Crystallography, X-Ray; D008958:Models, Molecular; D008968:Molecular Conformation; D011720:Pyrazoles / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
D011720:Pyrazoles
2-Acetyl pyridine; 2-Pyrazoline; DFT; Thiocarbamoyl; XRD