Vibrational spectra, DFT quantum chemical calculations and conformational analysis of P-iodoanisole.
The solid phase FT-IR and FT-Raman spectra of P-iodoanisole (P-IA) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by ab initio (HF) and density functional theory (B3LYP) methods with LanL2DZ as basis set. The potential energy surface scan for the selected dihedral angle of P-IA has been performed to identify stable conformer. The optimized structure parameters and vibrational wavenumbers of stable conformer have been predicted by density functional B3LYP method with LanL2DZ (with effective core potential representations of electrons near the nuclei for post-third row atoms) basis set. The nucleophilic and electrophilic sites obtained from the molecular electrostatic potential (MEP) surface were calculated. The temperature dependence of thermodynamic properties has been analyzed. Several thermodynamic parameters have been calculated using B3LYP with LanL2DZ basis set.
['Arivazhagan|M|M|', 'Anitha Rexalin|D|D|', 'Geethapriya|J|J|']
D000840:Anisoles D019277:Entropy D009682:Magnetic Resonance Spectroscopy D008958:Models, Molecular D008968:Molecular Conformation D017711:Nonlinear Dynamics D011789:Quantum Theory D017550:Spectroscopy, Fourier Transform Infrared D013059:Spectrum Analysis, Raman D055672:Static Electricity D014732:Vibration
DFT P-iodoanisole FT-IR FT-Raman Ab initio TED