Browsing by Author "Poiyamozhi A."

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    The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride
    (Elsevier, 2014) Karabacak M.; Cinar M.; Kurt M.; Poiyamozhi A.; Sundaraganesan N.
    The solid phase FT-IR and FT-Raman spectra of dansyl chloride (DC) have been recorded in the regions 400-4000 and 50-4000 cm-1, respectively. The spectra have been interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule has been optimized and the structural characteristics have been determined by density functional theory (B3LYP) method with 6-311++G(d,p) as basis set. The vibrational frequencies were calculated for most stable conformer and were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. The infrared and Raman spectra have also been predicted from the calculated intensities. 1H and 13C NMR spectra were recorded and 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. UV-Visible spectrum of the compound was recorded in the region 200-600 nm and the electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. Nonlinear optical and thermodynamic properties were interpreted. All the calculated results were compared with the available experimental data of the title molecule. © 2013 Elsevier B.V. All rights reserved.
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    FT-IR, FT-Raman, dispersive Raman, NMR spectroscopic studies and NBO analysis of 2-Bromo-1H-Benzimidazol by density functional method
    (Elsevier B.V., 2015) Sas E.B.; Kurt M.; Karabacak M.; Poiyamozhi A.; Sundaraganesan N.
    In this study, geometrical optimization, FT-IR (4000-400 cm-1), FT-Raman (4000-40 cm-1), dispersive Raman (4000-40 cm-1) spectroscopic analysis, electronic structure and 1H and 13C nuclear magnetic resonance (NMR) studies of 2-Bromo-1H-Benzimidazol (abbreviated as 2Br1HB) were undertaken by utilizing DFT/B3LYP with 6-311+G(d,p) basis set. The results of the calculations were applied to simulate spectra of the title compound, which show good agreement with observed spectra. Complete vibrational assignments, analysis and correlations of the fundamental modes for 2Br1HB compound were carried out. Stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed using natural bond orbital (NBO) analysis. The molecule orbital contributions were studied by using the total density of states (TDOS), partial density of states (PDOS), and overlap population density of states (OPDOS). The electronic properties like HOMO-LUMO energies and molecular electrostatic potential (MEP) analysis were reported. The calculated HOMO and LUMO energies shows that charge transfer interactions take place within the molecule. Mulliken population analysis on atomic charges was also calculated. Good correlation between the experimental 1H and 13C NMR chemical shifts in DMSO solution and calculated gauge-including atomic orbital (GIAO) shielding tensors were found. © 2014 Elsevier B.V. All rights reserved.