DFT studies on the vibrational and electronic spectra of acetylsalicylic acid
- Authors: Ye Y.1, Tang G.1,2, Han Y.1, Culnane L.F.3, Zhao J.2, Zhang Y.1
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Affiliations:
- Huaiyin Advanced Vocational & Technical School of Health
- Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering
- UCB 215 Department of Chemistry and Biochemistry
- Issue: Vol 120, No 5 (2016)
- Pages: 680-689
- Section: Spectroscopy of Atoms and Molecules
- URL: https://ogarev-online.ru/0030-400X/article/view/164707
- DOI: https://doi.org/10.1134/S0030400X1605026X
- ID: 164707
Cite item
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**.
About the authors
Yunfeng Ye
Huaiyin Advanced Vocational & Technical School of Health
Author for correspondence.
Email: hysytanggd@hotmail.com
China, Huai’an, Jiangsu Province, 223300
Guodong Tang
Huaiyin Advanced Vocational & Technical School of Health; Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering
Email: hysytanggd@hotmail.com
China, Huai’an, Jiangsu Province, 223300; Huai’an, Jiangsu Province, 223300
Yonghong Han
Huaiyin Advanced Vocational & Technical School of Health
Email: hysytanggd@hotmail.com
China, Huai’an, Jiangsu Province, 223300
Lance F. Culnane
UCB 215 Department of Chemistry and Biochemistry
Email: hysytanggd@hotmail.com
United States, Boulder, CO, 80309
Jianyin Zhao
Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering
Email: hysytanggd@hotmail.com
China, Huai’an, Jiangsu Province, 223300
Yu Zhang
Huaiyin Advanced Vocational & Technical School of Health
Email: hysytanggd@hotmail.com
China, Huai’an, Jiangsu Province, 223300
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