title: Comprehensive quantum chemical and spectroscopic (FTIR, FT-Raman, (1)H, (13)C NMR) investigations of (1,2-epoxyethyl)benzene and (1,2-epoxy-2-phenyl)propane.
abstract: Aromatic epoxides are causative factors for mutagenic and carcinogenic activity of polycyclic arenes. The 1,2- or 2,3-epoxy compounds are widely used to a considerable extent in the textile, plastics, pharmaceutical, cosmetics, detergent and photochemical industries. The FTIR and FT-Raman spectra of (1,2-epoxyethyl)benzene and (1,2-epoxy-2-phenyl)propane are recorded in the regions 4000-400 cm(-1) and 4000-100 cm(-1), respectively. The observed fundamentals are assigned to different normal modes of vibration. The structure of the compound has been optimised with B3LYP method using 6-311++G(**) and cc-pVTZ basis sets. The IR and Raman intensities are determined. The total electron density and molecular electrostatic potential surfaces of the molecule are constructed by using B3LYP/6-311++G(d,p) method to display electrostatic potential (electron+nuclei) distribution. The electronic properties HOMO and LUMO energies were measured. Natural bond orbital analysis of the compounds has been performed to indicate the presence of intramolecular charge transfer. The (1)H and (13)C NMR chemical shifts of the molecules have been analysed.
authors: Department of Chemistry, Arignar Anna Government Arts & Science College, Karaikal 609 605, India. Electronic address: varjunftir@yahoo.com.
authors: V
authors: V
authors: Arjunan
authors: Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India.
authors: R
authors: R
authors: Anitha
authors: Research and Development Centre, Bharathiar University, Coimbatore 641 046, India.
authors: L
authors: L
authors: Devi
authors: School of Sciences and Humanities, Vel Tech University, Avadi, Chennai 600 062, India.
authors: S
authors: S
authors: Mohan
authors: Department of Chemistry, Shanghai Normal University, Shanghai 200234, China.
authors: Haifeng
authors: H
authors: Yang
mesh_terms: D001554:Benzene / Q000737:chemistry*; D001555:Benzene Derivatives / Q000737:chemistry*; D066241:Carbon-13 Magnetic Resonance Spectroscopy; D004583:Electrons; D004852:Epoxy Compounds / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011407:Propane / Q000031:analogs & derivatives* / Q000737:chemistry*; D066244:Proton Magnetic Resonance Spectroscopy; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013329:Structure-Activity Relationship; D013816:Thermodynamics; D014732:Vibration
chemical_list: C000598537:(1,2-epoxy-2-phenyl)propane; C000598535:(1,2-epoxyethyl)benzene; D001555:Benzene Derivatives; D004852:Epoxy Compounds; D001554:Benzene; D011407:Propane
keywords: (1,2-Epoxy-2-phenyl)propane; (1,2-Epoxyethyl)benzene; FT-Raman; FTIR; NMR