Study of conformational stability, structural, electronic and charge transfer properties of cladrin using vibrational spectroscopy and DFT calculations.

摘要: Abstract In the present work, a detailed conformational study of cladrin (3-(3,4-dimethoxy phenyl)-7-hydroxychromen-4-one) has been done by using spectroscopic techniques (FT-IR/FT-Raman/UV-Vis/NMR) and quantum chemical calculations. The optimized geometry, wavenumber intensity vibrational bands in ground state were calculated density functional theory (DFT) employing 6-311++G(d,p) basis sets. focused on two most stable conformers that are selected after full geometry optimization molecule. A assignment FT-IR FT-Raman spectra for both along with potential energy distribution each mode. observed scaled found to be good agreement. UV–Vis spectrum recorded compared spectrum. addition, 1H 13C nuclear magnetic resonance have also data shows inter or intramolecular hydrogen bonding. electronic properties such as HOMO–LUMO energies time-dependent theory. Molecular electrostatic plotted elucidate reactive part Natural bond orbital analysis was performed investigate molecular stability. Non linear optical property molecule studied calculating electric dipole moment (μ) first hyperpolarizability (β) results nonlinearity