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Ab initio Hartree-Fock investigation of 1-H- pyrrolo[3, 2-b]pyridine-3-yl acetic acid

The results for various derivatives of 3-indole acetic acid (IAA) show that the shape of the potential energy surface (PES) is strongly influenced by the substituent at position 4. In particular, the sequence 4-Cl-IAA, 4-Me-IAA, and IAA is remarkable: the PES of IAA and 4-Cl-IAA are quite different, and that of 4-Me-IAA is somewhere inbetween these two, showing elements of both extremes. Therefore the idea was tempting to extend this series in a suitable manner. Since the combined steric and electronic effect of the substituent in 4-Cl-IAA is very effective in blocking the side chain, the other end of the series seemed to be more promising: changing the C-H fragment into a nitrogen atom should reduce the steric impact to a minimum.

1-H-Pyrrolo[3 ; 2-b]pyridine-3-yl acetic acid ; ab initio ; conformational analysis

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