Detailed molecular structure (XRD), conformational search, spectroscopic characterization (IR, Raman, UV, fluorescence), quantum mechanical properties and bioactivity prediction of a pyrrole analogue.

Pyrroles are an exciting class of organic compounds with immense medicinal activities. This manuscript presents the structural and quantum mechanical studies of 1-(2-aminophenyl) pyrrole using X-Ray diffraction and various spectroscopic methods like Infra-Red, Raman, Ultra-violet and Fluorescence spectroscopy and its comparison with theoretical simulations. The single-crystal X-ray diffraction values and optimized geometry parameters also were within the agreeable range.

Structural, vibrational and electronic spectroscopic study of 6-hydroxycoumarin using experimental and theoretical methods.

Understanding the photochemical behavior of structural isomers of hydroxycoumarin (HC) having different properties of consequence in biological activities demand spectroscopic information of this class of compounds. Barring 6-hydroxycoumarin (6-HC), other isomers of HC's are well studied spectroscopically. To understand and compare the photochemical activity of 6-HC with other isomers, a detailed study of this molecule has been taken up.

FT-IR, FT-Raman, UV/Vis spectra and fluorescence imaging studies on 2-(bromoacetyl)benzo(b)furan by ab initio DFT calculations.

The vibrational and electronic properties of 2-(bromoacetyl)benzo(b)furan have been studied in the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-31G(d,p) basis set. The theoretically calculated optimized parameters, vibrational frequencies etc., were compared with the experimental values, which yield good agreement between the observed and calculated values.

Excited states of aniline by photoabsorption spectroscopy in the 30,000-90,000 cm(-1) region using synchrotron radiation.

The photoabsorption spectrum of aniline (C6H5NH2) in gas phase in the 30,000-90,000 cm(-1) (3.7-11.2 eV) region is recorded at resolution limit of 0.

FT-IR, FT-Raman and UV-Vis spectra and DFT calculations of 3-cyano-4-methylcoumarin.

The vibrational and electronic spectra of 3-cyano-4-methylcoumarin (3C4MC) are reported and discussed. In this work the structural properties, vibrational frequencies and electronic spectra of 3C4MC have been investigated extensively using density functional theory (DFT) employing B3LYP exchange correlation with the normal basis level 6-31G(d,p). NBO and HOMO, LUMO analysis has been carried out.