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Molecular structure, vibrational spectroscopic, first order hyperpolarizability and HOMO-LUMO studies of 7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. 2011

M Ramalingam, and V Sethuraman, and N Sundaraganesan
CRD, PRIST University, Vallam, Thanjavur 613403, India. km_ramalingam@yahoo.co.in

The FT-IR and FT-Raman spectra of 7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (7AVCA) were recorded in the region 4000-400 cm(-1) and 3500-10 cm(-1), respectively. Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers were carried out by ab initio HF and density functional theoretical methods invoking 6-311G(d,p) basis set. The differences between the observed and scaled wavenumber values of most of the fundamentals are very small. The electric dipole moment (μ) and the first order hyperpolarizability (β0) values have been computed quantum mechanically. The calculated results show that 7AVCA may have microscopic nonlinear optical (NLO) behavior with non-zero values. A detailed interpretation of the FT-IR and FT-Raman spectra of 7AVCA is reported. The theoretical IR and Raman spectra of 7AVCA have also been constructed. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule.

UI MeSH Term Description Entries
D008956 Models, Chemical Theoretical representations that simulate the behavior or activity of chemical processes or phenomena; includes the use of mathematical equations, computers, and other electronic equipment. Chemical Models,Chemical Model,Model, Chemical
D008958 Models, Molecular Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures. Molecular Models,Model, Molecular,Molecular Model
D008968 Molecular Conformation The characteristic three-dimensional shape of a molecule. Molecular Configuration,3D Molecular Structure,Configuration, Molecular,Molecular Structure, Three Dimensional,Three Dimensional Molecular Structure,3D Molecular Structures,Configurations, Molecular,Conformation, Molecular,Conformations, Molecular,Molecular Configurations,Molecular Conformations,Molecular Structure, 3D,Molecular Structures, 3D,Structure, 3D Molecular,Structures, 3D Molecular
D002264 Carboxylic Acids Organic compounds containing the carboxy group (-COOH). This group of compounds includes amino acids and fatty acids. Carboxylic acids can be saturated, unsaturated, or aromatic. Carboxylic Acid,Acid, Carboxylic,Acids, Carboxylic
D005030 Ethylenes Derivatives of ethylene, a simple organic gas of biological origin with many industrial and biological use.
D013059 Spectrum Analysis, Raman Analysis of the intensity of Raman scattering of monochromatic light as a function of frequency of the scattered light. Raman Spectroscopy,Analysis, Raman Spectrum,Raman Optical Activity Spectroscopy,Raman Scattering,Raman Spectrum Analysis,Scattering, Raman,Spectroscopy, Raman
D014732 Vibration A continuing periodic change in displacement with respect to a fixed reference. (McGraw-Hill Dictionary of Scientific and Technical Terms, 6th ed) Vibrations
D014753 Vinyl Compounds Compounds containing the vinyl (-C Compounds, Vinyl
D017550 Spectroscopy, Fourier Transform Infrared A spectroscopic technique in which a range of wavelengths is presented simultaneously with an interferometer and the spectrum is mathematically derived from the pattern thus obtained. FTIR,Fourier Transform Infrared Spectroscopy,Spectroscopy, Infrared, Fourier Transform
D055672 Static Electricity The accumulation of an electric charge on a object Electrostatic,Electrostatics,Static Charge,Charge, Static,Charges, Static,Electricity, Static,Static Charges

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