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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Qu, Yixin Ren, Mingmin Wang, Jidong Wang, Shui |
| Description | Author Affiliation: Wang J ( Beijing Key Laboratory of Bioprocess, College of Chemical Engineering, Beijing University of Chemical Technology, Chaoyang District, Beijing, PR China.) |
| Abstract | In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of o-chlorotoluene (OCT), m-chlorotoluene (MCT) and p-chlorotoluene (PCT) are presented. The vibrational frequencies of these compounds were obtained theoretically by ab initio HF and DFT/B3LYP calculations employing the standard 6-311++G(d,p) basis set for optimized geometries and were compared with Fourier transform infrared (FTIR) in the region of 400-4000 cm(-1) and with Raman spectra in the region of 100-4000 cm(-1). Complete vibrational assignment, analysis and correlation of the fundamental modes for these compounds have been carried out. The vibrational harmonic frequencies were scaled using scale factors, yielding a good agreement between the experimentally recorded and the theoretically calculated values. |
| ISSN | 13861425 |
| Issue Number | 3 |
| Volume Number | 78 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2011-03-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Toluene Analogs & Derivatives Models, Chemical Models, Theoretical Molecular Structure Solvents Chemistry Spectroscopy, Fourier Transform Infrared Methods Spectrum Analysis, Raman Vibration Water Pollutants, Chemical Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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