FT-IR, FT-Raman and NMR characterization of 2-isopropyl-5- methylcyclohexyl quinoline-2-carboxylate and investigation of its reactive and optoelectronic properties by molecular dynamics simulations and DFT calculations.

The FT-IR and FT-Raman spectra of the synthesized compound, 2-isopropyl-5-methylcyclohexyl quinoline-
2-carboxylate is recorded and analyzed. Optimized molecular structure, wave numbers, corresponding
assignments regarding 2-isopropyl-5-methylcyclohexyl quinoline-2-carboxylate has become
screened tentatively as well as hypothetically using Gaussian09 program package. Natural bonding
orbital assessment has been completed with a reason to clarify charge transfer or conjugative interaction,
the intra-molecular re-hybridization and delocalization of electron density within the molecule. The
NMR spectral assessment had been made choosing structure property relationship by chemical shifts
along with the magnetic shielding effects regarding the title compound. The first and second hyperpolarizabilities
were calculated. The calculated first order hyperpolarizability is commensurate with the
documented worth of very similar derivatives and could be an interesting object for more experiments
on nonlinear optics. Local reactivity properties have been investigated using average local ionization
energies and Fukui functions. Investigation of optoelectronic properties encompassed calculations of
reorganization energies and hopping rates of charge carriers within the framework of Marcus semiempiric
approach. The docked ligand title compound forms a stable complex with CDK inhibitors and
gives a binding affinity value of �9.7 kcal/mol and molecular docking results suggest that the compound
might exhibit inhibitory activity against CDK inhibitors.