Multinuclear NMR and ab initio MO studies of 7‐methyl‐7H‐pyrrolo [2,3‐b]pyridine and related compounds
作者： Satoshi Minakata , Shinobu Itoh , Mitsuo Komatsu , Yoshiki Ohshiro , Yasunori Yokomichi
关键词: Solvent effects 、 Pyridine 、 Computational chemistry 、 Molecule 、 Crystallography 、 Chemistry 、 Bicyclic molecule 、 Nuclear magnetic resonance spectroscopy 、 Chemical shift 、 Ab initio 、 Basis set
摘要: The contribution of the polarized resonance structures to 7-methyl-7H-pyrrolo [2,3,-b] pyridine and 4-methyl-4H-pyrrolo [3,2-b] pyridine, which have recently attracted much attention in physico-chemical studies, was considered based on multinuclear ( 1 H, 13 C 15 N) NMR spectroscopy MO calculation. Comparison chemical shifts compounds with those other relevant effects concentration solvents observed by suggested that non-polarized both predominates over structures. This result also supported ab initio calculations using 6-31G basis set
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