Raman bandshape analysis and DFT study of CO and CH stretching modes of NN-Dibutyl formamide in DMSO solvent` |
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| Institution: | 1. Key Lab of Process Analysis and Control of Sichuan Universities, Yibin University, Yibin, Sichuan, 644000, China;2. Hospital, Yibin University, Yibin, Sichuan, 644000, China;1. Departamento de Física, Campus Ministro Petrônio Portella, Universidade Federal do Piauí, CEP 64049-550, Teresina, PI, Brazil;2. Instituto Federal do Piauí, Campus São João do Piauí, CEP 64.760-000, São João do Piauí, PI, Brazil;3. Departamento de Física, Universidade Federal do Ceará, C.P. 6030, CEP 60455-760, Fortaleza, CE, Brazil;1. Faculdade de Educação Ciências e Letras do Sertão Central, Universidade Estadual do Ceará Quixadá, CE 63.900-000, Brazil;2. Deparamento de Física, Universidade Federal do Ceará, Fortaleza, CE 60455-760, Brazil;3. Instituto de Ciências Exatas, Universidade Federal do Sul e Sudeste do Pará, CEP 68.505-080 Marabá, PA, Brazil;4. Universidade Federal do Cariri, 63000-000 Juazeiro do Norte, CE, Brazil;1. NEEM – Núcleo de Espectroscopia e Estrutura Molecular, Departamento de Química, Universidade Federal de Fora, 36036-330, Juiz de Fora, MG, Brazil;2. NEQC – Núcleo de Estudos em Química Computacional, Departamento de Química, Universidade Federal de Fora, 36036-330, Juiz de Fora, MG, Brazil;3. GPQMAP – Grupo de Pesquisa em Química de Materiais Porosos, Departamento de Química, Universidade Federal de Fora, 36036-330, Juiz de Fora, MG, Brazil;4. Centro de Ciências Biológicas e da Saúde, Laboratório de Botânica, Universidade Federal de Mato Grosso do Sul, 79070-900, Campo Grande, MS, Brazil;5. Centre for Astrobiology and Extremophile Research, School of Life Sciences, University of Bradford, Bradford, BD7 1DP, United Kingdom;1. Key Laboratory of Mountain Ecological Restoration and Bioresource Utilization, Chengdu Institute of Biology, Chinese Academy of Sciences, Chengdu, 610041, China;2. University of Chinese Academy of Sciences, Beijing, 100049, China |
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| 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 CO and CH stretching modes have been deconvoluted into two distinct bands for neat as well as in DMSO solvent. Peak wavenumbers of CO stretching modes show red shift while CH 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. |
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| Keywords: | DBF DMSO Deconvolution Wavenumber DFT |
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