title: Rotational isomers, spectroscopic (FT-IR, FT-Raman) studies and quantum chemical calculations on 2,4,6-tris(dimethylaminomethyl) phenol.
abstract: In this work, the spectroscopic characterization of 2,4,6-tris(dimethylaminomethyl) phenol; a novel promoter factor for DNA has been studied primarily. The FT-IR (4000-400 cm(-1)) and FT-Raman (3500-100 cm(-1)) spectra have been recorded on the solid phase of the title molecule. The spectroscopic signature of the title molecule has been found by comparing experimental FT-IR, FT-Raman spectra with the theoretical IR and Raman spectra of the stable isomer geometry at density functional theory (DFT) method with 6-311++G(d,p) basis set. Further, the vibrational assignments were performed on the basis of potential energy distribution (PED). The natural atomic orbital and natural population analysis performed in this study ensures us to know about the delocalization of charge and electron density of atoms within the molecule. Analysis of natural bond orbitals (NBOs) and HOMO-LUMO energy gap of the compound provides information about its chemical stability and intramolecular charge transfer properties. In addition, the reacting electrophilic and nucleophilic sites of the molecule were predicted with the help of molecular electrostatic potential (MEP) surface analysis. Moreover, the intensity of molecular vibrations at different temperatures were examined by applying thermo-chemical analysis. To investigate the solvent effect, the polarizable continuum model was used and the allowed transitions between various HOMO and LUMO levels were found.
authors.affiliation: Department of Physics, Vivekanandha College for Women, Tiruchengode 637 205, India.
authors.forename: T
authors.initials: T
authors.lastname: Karthick
authors.forename: V
authors.initials: V
authors.lastname: Balachandran
authors.forename: S
authors.initials: S
authors.lastname: Perumal
authors.forename: A
authors.initials: A
authors.lastname: Lakshmi
mesh_terms: D003198:Computer Simulation; D007536:Isomerism; D008958:Models, Molecular; D008968:Molecular Conformation; D010636:Phenols / Q000737:chemistry*; D011789:Quantum Theory; D012399:Rotation; 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: D010636:Phenols; D012997:Solvents; C079270:2,4,6-tris(dimethylaminomethyl)phenol
keywords: 2,4,6-Tris(dimethylaminomethyl) phenol; Charge delocalization; DFT; Rotational isomers; Thermo-chemical analysis; Vibrational spectra