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Ab initio relative stability of a few conformers of bilirubin in vacuo and in aqueous solution (PCM)

✍ Scribed by Giuliano Alagona; Caterina Ghio; Alessandro Agresti; Riccardo Pratesi

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
257 KB
Volume
70
Category
Article
ISSN
0020-7608

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✦ Synopsis

The conformational properties of bilirubin present a considerable interest from the medical and biological points of view, because of the toxic pigment peculiar solubility features. Therefore, ab initio geometry optimizations at the 3-21GrSCF level were carried out on a few model-built structures of bilirubin, after substituting the methyl groups on the heteroaromatic rings with H atoms. The structures obtained show a varied network of H bonds, ranging from 0 to 6 H bonds for the lowest-energy conformer in vacuo. This conformer assumes a ''ridge-tile'' shape previously found in w Ε½ .x

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✍ Osamu Kikuchi; Toshio Watanabe; Yasushi Ogawa; Hideto Takase; Ohgi Takahashi πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 190 KB πŸ‘ 2 views

The conformation of the L-alanine zwitterion (ALAZ) in aqueous solution was examined by an ab initio MO method including the solvent effect with the generalized Born (GB) equation. The geometry optimization with the 6-31++G\* basis set gave the (, ) = (80, 8) conformation as the most stable conforma