The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride

WOS: 000328179900033PubMed ID: 23994679The 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 6311++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. H-1 and C-13 NMR spectra were recorded and H-1 and C-13 nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (CIAO) 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. (C) 2013 Elsevier B.V. All rights reserved

The spectroscopic (FTIR, FT-Raman, UV and NMR), first-order hyperpolarizability and HOMO-LUMO analysis of 4-amino-5-chloro-2-methoxybenzoic acid

WOS: 000309022400001The solid phase FTIR and FT-Raman spectra of 4-amino-5-chloro-2-methoxybenzoic acid (4A5Cl2MBA) 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. H-1 and C-13 NMR spectra were recorded and H-1 and C-13 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 200-400 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. (C) 2012 Elsevier B.V. All rights reserved

The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride

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

FT-IR, FT-Raman, dispersive Raman, NMR spectroscopic studies and NBO analysis of 2-Bromo-1H-Benzimidazol by density functional method

WOS: 000347495400065In 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 H-1 and C-13 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 H-1 and C-13 NMR chemical shifts in DMSO solution and calculated gauge-including atomic orbital (GIAO) shielding tensors were found. (C) 2014 Elsevier B.V. All rights reserved

Assessment of the Toxic Effects of Heavy Metals on Waterbirds and Their Prey Species in Freshwater Habitats

Waterbirds may be a good indicator of harmful metal levels in aquatic environments. Waterbirds’ organs and tissues were tested for the presence of pollutants, such as metals. However, very few reports describe the use of bird feathers and their prey in metal analysis. In the present research, seven metals were measured in the tissue, kidney, liver, and feathers of the Indian pond heron, the black-crowned night heron, and their prey species, including crabs, prawns, molluscs, and fishes from a freshwater lake. Metals were examined using an ECIL-4141-double beam atomic absorption spectrophotometer (DB-AAS). Metal concentrations differed considerably in the tissue, kidney, liver, and feathers of the Indian pond heron and black-crowned night heron (p < 0.001). Indeed, this research discovered a good correlation between the metals of prey species and the tissues, kidneys, liver, and feathers of waterbirds that were tested. The regression model explained that the Cyprinus carpio influence the accumulation of metals about 98.2% in tissues, Macrobrachium rosenbergii and Cyprinus carpio around 86.3% in the kidney, the Labeo rohita almost 47.2% in the liver and Labeo rohita nearly 93.2% on the feathers of the Indian pond heron. On the other hand, the Mystus vittatus, Cyprinus carpio, Labeo rohita influence about 98.8% in tissue, the Claris batrachus and Tilapia mossambica around 93.3% in kidney, the Mystus vittatus, Cyprinus carpio, about 93.2% in liver and the freshwater crab (Travancoriana schirnerae), freshwater prawn (Macrobrachium rosenbergii) and a fish (Cyprinus carpio) nearly 93.2% in feathers in the black-crowned night heron. This research evaluated metals in the dead carcasses of waterbirds, a non-invasive biomonitoring technique for pollution. Overall, the investigation revealed that the lake is severely contaminated with metals. Therefore, the management and protection of aquatic habitats, particularly freshwater lakes, should be enhanced to rescue wild species that rely on aquatic ecosystems and to ensure that people have access to clean drinking water