title: Conformational stability, vibrational spectra, NLO properties, NBO and thermodynamic analysis of 2-amino-5-bromo-6-methyl-4-pyrimidinol for dye sensitized solar cells by DFT methods.
abstract: The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of 2-amino-5-bromo-6-methyl-4-pyrimidinol (ABrMP) were recorded in the region 4000-400 and 3500-100 cm(-1), respectively. The conformational stability, geometrical structure, vibrational frequencies, infrared intensities and Raman activities were carried out by DFT (B3LYP and LSDA) methods with 6-311++G(d,p) basis set. The calculated results show good agreement with observed spectra. The charge delocalization have been analyzed using NBO analysis by LSDA/6-311++G(d,p) level of theory. The NLO properties (μ, α0, Δα, β0 and βvec) have been computed quantum mechanically. The calculated HOMO and LUMO energies show that, the charge transfer occurs within the molecule. The solvent effects have been calculated using TD-DFT and the results are in good agreement with experimental measurements. The other molecular properties like Mulliken population analysis, electrostatic potential (ESP) and thermodynamic properties of the title compound at the different temperatures have been calculated.
authors: Department of Physics, TBML College, Porayar 609307, India.
authors: E Gladis
authors: EG
authors: Anitha
authors: Department of Physics, TBML College, Porayar 609307, India.
authors: S Joseph
authors: SJ
authors: Vedhagiri
authors: Department of Physics, Mookambigai College of Engineering, Kalamavur 622502, India. Electronic address: kparimala79@yahoo.co.in.
authors: K
authors: K
authors: Parimala
mesh_terms: D004396:Coloring Agents / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011743:Pyrimidines / Q000737:chemistry*; D011789:Quantum Theory; D012993:Solar Energy; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D004396:Coloring Agents; D011743:Pyrimidines; C014927:2-amino-5-bromo-6-methyl-4-pyrimidinol
keywords: FT-IR; FT-Raman; HOMO–LUMO; NBO analysis; NLO