DFT studies on the vibrational and electronic spectra of acetylsalicylic acid


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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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