Theobromine
MF: C7H8N4O2
MW: 180.16 g/mol
IUPAC Name: 3,7-dimethylpurine-2,6-dione
MW: 180.16 g/mol
IUPAC Name: 3,7-dimethylpurine-2,6-dione
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Calculation
- IR and Raman spectra and its vibrational mode are calculated by Firefly QC package [1], which is partially based on the GAMESS (US) [2] source code.
- The B3LYP functional with 6-311+G(d,p) basis set is used.
- Horizontal axis of the spectra are corrected by wavenumber-linear scaling (WLS) [3]. The scaling falctor of WLS is sWLS = α - 10-5 β ν.
- Parameters of the compound are refferd to PubChem [4].
Reference
[1] Alex A. Granovsky, Firefly version 8, www http://classic.chem.msu.su/gran/firefly/index.html
[2] M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.Su, T.L.Windus, M.Dupuis, J.A.Montgomery J.Comput.Chem. 14, 1347-1363 (1993)
[3] H.Yoshida, K.Takeda, J.Okayama, A.Ehara and H.Matsuura, J. Phys. Chem. A 106, 3580 (2002)
[4] National Center for Biotechnology Information. PubChem Compound Summary for CID 5429, Theobromine. https://pubchem.ncbi.nlm.nih.gov/compound/Theobromine. Accessed Apr. 18, 2022.