Mono,di, tri and tetraethylene glycol: Spectroscopic characterization using density functional method and experiment |
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| Institution: | 1. Department of Physics, GITAM University, Hyderabad Campus, Hyderabad 502329, (T.S), India;2. Department of Physics, The Institute of Science, FORT, Mumbai 400032, India;1. Centro de Investigação em Química, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 687, P-4169-007 Porto, Portugal;2. Department of Chemistry and Biochemistry, University of Maryland, Baltimore County, 1000 Hilltop Circle, Baltimore, MD 21250, USA;1. Division of Marine Biotechnology and Ecology, Council of Scientific and Industrial Research− Central Salt and Marine Chemicals Research Institute (CSIR-CSMCRI), G.B. Marg, Bhavnagar, Gujarat- 364002, India;2. Analytical Division and Centralized Instrument Facility, Council of Scientific and Industrial Research − Central Salt and Marine Chemicals Research Institute (CSIRCSMCRI), G.B. Marg, Bhavnagar, Gujarat- 364002, India;1. Poznań University of Technology, Faculty of Technical Physics, Institute of Material Research and Quantum Engineering, ul. Piotrowo 3, 60-965 Poznań, Poland;2. Poznań University of Technology, Institute of Chemical Technology and Engineering, ul. Berdychowo 4, 60-965 Poznań, Poland;1. Low Dimensional Material Research Centre, Department of Physics, Faculty of Science, University Malaya, 50603, Kuala Lumpur, Malaysia;2. Department of Physics, Faculty of Applied Science, University of Technology MARA, 40450, Shah Alam, Malaysia;3. School of Engineering, Xiamen University Malaysia Campus, Jalan Sunsuria, Bandar Sunsuria, 43900, Sepang, Selangor, Malaysia;4. Nano-ScienceTech, Institute of Science, University of Technology MARA, 40450, Shah Alam, Selangor, Malaysia;5. Center of Nanotechnology and Advanced Materials, Faculty of Engineering, University of Nottingham Malaysia Campus, Jalan Broga, 43500, Semenyih,Selangor, Malaysia |
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| Abstract: | We report infrared and electronic absorption spectra of mono, di, tri and tetra ethylene glycol (EG) in gas phase, their cation and anion and in water solvent using density functional theory calculations at B3LYP/TZVP level. Structural paramaters, rotational and centrifugal distortional constants and dipole moments are also reported. A siginificant shifts in vibrational frequencies and peaks in electronic absorption spectra have been observed upon ionization of mono, di, tri and tetra ethylene glycols. We have also obtained experimental vibrational spectrum of monoethylene glycol. Vibrational frequencies of mono ethylene glycol from theory and experiment are compared. We have used integral equation formalism polarizable continuum model (IEFPCM) model to study the influence of water solvent on vibrational frequencies of neutral mono, di, tri and tetra ethylene glycol. Electronic absorption spectra for these molecules have been obtained using Time dependent density functional theory (TDDFT). |
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| Keywords: | Glycols Vibrational spectra Electronic absorption spectra Rotational and distortional constants Water solvent |
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