title: Vibrational analysis using FT-IR, FT-Raman spectra and HF-DFT methods and NBO, NLO, NMR, HOMO-LUMO, UV and electronic transitions studies on 2,2,4-trimethyl pentane.
abstract: In this work, the vibrational spectral analysis was carried out by using Raman and infrared spectroscopy in the range 100-4000cm(-1)and 50-4000cm(-1), respectively, for 2,2,4-Trimethyl Pentane, TMP (C8H18) molecule. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and geometrical parameter calculations based on Hartree Fock (HF) and density functional theory (DFT) method with 6-311++G(d,p) basis set. The scaled B3LYP/6-311++G(d,p) results shows the best agreement with the experimental values over the other method. The calculated HOMO and LUMO energies shows that charge transfer within the molecule. The physical reactions of single bond hydrocarbon TMP were investigated. The results of the calculations were applied to simulate spectra of the title compound, which shows the excellent agreement with observed spectra. Besides, Mulliken atomic charges, UV, frontier molecular orbital (FMO), MEP, NLO activity, Natural Bond-Orbital (NBO) analysis, NMR and thermodynamic properties of title molecule were also performed.
authors.affiliation: Periyar Maniyammai University, Vallam, Thanjavur, India; St. Francies College, Bangalore, India. Electronic address: suvidanam@gmail.com.
authors.forename: A
authors.initials: A
authors.lastname: Suvitha
authors.affiliation: Department of Physics, Tagore Arts College, Puducherry, India.
authors.forename: S
authors.initials: S
authors.lastname: Periandy
authors.affiliation: Department of Physics, Bharathidasan Govt. College for Women, Puducherry, India.
authors.forename: M
authors.initials: M
authors.lastname: Govindarajan
authors.affiliation: Department of Physics, Periyar Maniyammai University, Vallam, Thanjavur, India.
authors.forename: P
authors.initials: P
authors.lastname: Gayathri
mesh_terms: D066241:Carbon-13 Magnetic Resonance Spectroscopy; D004560:Electricity; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D009795:Octanes / Q000737:chemistry*; D055620:Optical Phenomena; D066244:Proton Magnetic Resonance Spectroscopy; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D009795:Octanes; D012997:Solvents; C045798:2,2,4-trimethylpentane
keywords: FT-IR; FT-NMR; FT-Raman; HF–DFT; UV-Vis