Conformational study of isolated pindolol by HF, DFT and MP2 calculations
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چکیده
منابع مشابه
Conformational study of isolated pindolol by HF, DFT and MP2 calculations
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. At the HF and DFT levels the most stable conformers of pindolol are characterized by an extended backbone stru...
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ژورنال
عنوان ژورنال: Journal of Molecular Structure: THEOCHEM
سال: 2007
ISSN: 0166-1280
DOI: 10.1016/j.theochem.2006.11.029