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https://hdl.handle.net/10316/5052| Title: | Conformational study of isolated pindolol by HF, DFT and MP2 calculations | Authors: | Nunes, Sandra C. C. Jesus, A. J. Lopes Rosado, Mário Túlio S. Eusébio, M. Ermelinda S. |
Keywords: | Pindolol; Beta-blocker; Conformational analysis; Hydrogen bonding | Issue Date: | 2007 | Citation: | Journal of Molecular Structure: THEOCHEM. 806:1-3 (2007) 231-238 | Abstract: | In the present work a conformational analysis of pindolol, a beta-blocker, is performed using several computational methods, including HF, DFT (B3LYP) and MP2. The relative electronic energies as well as the relevant dihedral angles of the significant conformer geometries are reported. | URI: | https://hdl.handle.net/10316/5052 | DOI: | 10.1016/j.theochem.2006.11.029 | Rights: | openAccess |
| Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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| File | Description | Size | Format | |
|---|---|---|---|---|
| fileafd08a67b10b45cc9c023ddc6b6b85f6.pdf | 333.93 kB | Adobe PDF | View/Open |
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