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- W1966388635 abstract "Abstract We previously prepared several compounds of the zwitterions [(CH 3 ) 3 NCH 2 CH 2 O] 0 (deprotonated choline, herein named cholaine) and [(CH 3 ) 3 NCH 2 CO 2 ] 0 (betaine) and proposed structures based on infrared spectroscopy. We now examine these compounds with use of ab initio molecular orbital methods to further elucidate possible structure. These calculations demonstrate that: (1) cholaine and betaine both have internal CHO hydrogen bonds, and these are retained in some form in all other compounds. (2) Cholaine hydrate and hydrofluoride and betaine hydrofluoride monomers have covalent three-center hydrogen bonds between H 2 O or HF and negative zwitterion oxygen, and additional CHX hydrogen bonds to H 2 O oxygen or HF fluorine. (3) Cholaine monohydrate and cholaine hydrofluoride monohydrate form dimers of C i symmetry which contain planar C 2 h (H 2 O·O) 2 and (HOH·F) 2 clusters. (4) Cholaine hydrofluoride forms head-to-tail dimers bound by intermolecular CHX hydrogen bonds; this arrangement could lead to extended linear structures in the solid state. (5) Betaine hydrofluoride, in contrast, forms a tightly bound discrete dimeric unit in which two molecules join in a head-to-head manner held together by five intermolecular hydrogen bonds and by the mutual proximities of negative fluorides to positive nitrogens." @default.
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- W1966388635 date "2001-10-01" @default.
- W1966388635 modified "2023-09-27" @default.
- W1966388635 title "Hydrogen bonding: part 78. Ab initio molecular orbital study of intra- and intermolecular hydrogen bonding in choline and betaine and their compounds with HF and H2O" @default.
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- W1966388635 doi "https://doi.org/10.1016/s0022-2860(01)00592-0" @default.
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