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DFT studies on the vibrational and electronic spectra of acetylsalicylic acid.
- Source :
-
Optics & Spectroscopy . May2016, Vol. 120 Issue 5, p680-689. 10p. - Publication Year :
- 2016
-
Abstract
- The following is a theoretical and experimental study on the vibrational and electronic properties of acetylsalicylic acid (ASA). Vibrational information was obtained by FT-IR and Raman spectroscopy which agree well with harmonic vibrational frequency calculations. The calculations were carried out using density functional theory B3LYP methods with 6-311G** and LANL2DZ basis sets. The vibrational assignments were calculated by Gaussview. Absorption UV-Vis experiments of ASA reveal three maximum peaks at 203, 224 and 277 nm, which are in agreement with calculated electronic transitions using TD-B3LYP/6-311G**. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 0030400X
- Volume :
- 120
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- Optics & Spectroscopy
- Publication Type :
- Academic Journal
- Accession number :
- 115530449
- Full Text :
- https://doi.org/10.1134/S0030400X1605026X