NMR, FT-IR, FT-Raman, UV spectroscopic, HOMO-LUMO and NBO analysis of cumene by quantum computational methods

作者：Sivaranjani T^*; Xavier S; Periandy S

来源：Journal of Molecular Structure, 2015, 1083: 39-47.

DOI：10.1016/j.molstruc.2014.11.035

• Cumene
• Chemical shifts
• Phenol
• HOMO-LUMO

This work presents the investigation of cumene using the FT-IR, FT-Raman, NMR and UV spectra obtained through various spectroscopic techniques. The theoretical vibrational frequencies and optimized geometric parameters have been calculated by using HF and density functional theory with the hybrid methods B3LYP, B3PW91 and 6-311+G(d,p)/6-311++G(d,p) basis sets. The theoretical vibrational frequencies have been scaled and compared with the corresponding experimental data. H-1 and C-13 NMR spectra were recorded and chemical shifts of the molecule were compared to TMS by using the Gauge-Independent Atomic Orbital (GIAO) method. A study on the electronic and optical properties, absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, and potential energy surface (PES) is performed using HF and DFT methods. The thermodynamic properties (heat capacity, entropy and enthalpy) at different temperatures are also calculated. NBO analysis is carried out to picture the charge transfer between the localized bonds and lone pairs. NLO properties related to polarizability and hyperpolarizability are also discussed.

• 出版日期2015-3-5