Theobromine

2D Structure
MF: C7H8N4O2
MW: 180.16 g/mol
IUPAC Name: 3,7-dimethylpurine-2,6-dione
Calculated IR and Raman Spectra of Theobromine Calculated IR and Raman Spectra of Theobromine Calculated IR and Raman Spectra of Theobromine Calculated IR and Raman Spectra of Theobromine Calculated IR and Raman Spectra of Theobromine Calculated IR and Raman Spectra of Theobromine

Calculation


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.