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- W2798208200 abstract "Abstract The study reports the inter-molecular interactions and dynamics of C O and C H stretching modes of NN- Dibutyl Formamide (DBF) in DMSO solvent using Raman spectroscopic technique. The Raman band of C O and C H stretching modes have been deconvoluted into two distinct bands for neat as well as in DMSO solvent. Peak wavenumbers of C O stretching modes show red shift while C H stretching modes shows blue shift with the increase in solvent concentrations. The optimized geometric parameters, vibrational wavenumbers, Mulliken atomic charges and natural bond orbitals of the molecule has been computed using Density Functional Theory (DFT) method with basis set 6-31 +G (d, p). In addition, the same basis set has been carried out with counterpoise keyword accounting BSSE calculation on monomer and dimer states with DMSO solvent to present an appropriate interacting environment. IEF-PCM solvation model has also been computed using the same basis set and compares the geometrical parameters and vibrational wavenumbers of the molecules and in their complexes. In order to get a complete study of the DBF + DMSO complexes, explicit solvation model has also been calculated for Monomer DBF in two solvent molecules. Theoretical calculations of frequencies have been compared with the experimental findings and the results are found in good agreement." @default.
- W2798208200 created "2018-04-24" @default.
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- W2798208200 date "2018-05-01" @default.
- W2798208200 modified "2023-09-24" @default.
- W2798208200 title "Raman bandshape analysis and DFT study of C O and C H stretching modes of NN-Dibutyl formamide in DMSO solvent`" @default.
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- W2798208200 doi "https://doi.org/10.1016/j.vibspec.2018.03.006" @default.
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