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- Publisher Website: 10.1021/ja010443i
- Scopus: eid_2-s2.0-0035955230
- PMID: 11562207
- WOS: WOS:000171169700007
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Article: The magnitude of [C-H···O] hydrogen bonding in molecular and supramolecular assemblies
Title | The magnitude of [C-H···O] hydrogen bonding in molecular and supramolecular assemblies |
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Authors | |
Issue Date | 2001 |
Citation | Journal of the American Chemical Society, 2001, v. 123, n. 38, p. 9264-9267 How to Cite? |
Abstract | Ab initio calculations at the MP2/6-311++G** level on model systems (N-methylpyridinium complexes of dimethyl ether and dimethyl phosphate anion) provide quantitative measures of the large stabilization energies that arise from [C-H···O] contacts in charged systems. These attractive interactions control (i) the self-assembly of bipyridinium-based catenanes and rotaxanes in solution, (ii) the self-organization of left-handed Z-DNA with alternating [dC-dG] sequences in the solid state, and (iii) the binding of pyridinium derivatives with single- and double-stranded DNA. Slightly attractive interactions occur between the donor ether and phosphate moieties and a neutral pyridine molecule in the gas phase. Electrostatic potential and solvation calculations demonstrate that [C-H···O] interactions which involve a cationic [C-H] donor are dominated by electrostatic terms. |
Persistent Identifier | http://hdl.handle.net/10722/332504 |
ISSN | 2023 Impact Factor: 14.4 2023 SCImago Journal Rankings: 5.489 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Raymo, F. M. | - |
dc.contributor.author | Bartberger, M. D. | - |
dc.contributor.author | Houk, K. N. | - |
dc.contributor.author | Stoddart, J. F. | - |
dc.date.accessioned | 2023-10-06T05:12:02Z | - |
dc.date.available | 2023-10-06T05:12:02Z | - |
dc.date.issued | 2001 | - |
dc.identifier.citation | Journal of the American Chemical Society, 2001, v. 123, n. 38, p. 9264-9267 | - |
dc.identifier.issn | 0002-7863 | - |
dc.identifier.uri | http://hdl.handle.net/10722/332504 | - |
dc.description.abstract | Ab initio calculations at the MP2/6-311++G** level on model systems (N-methylpyridinium complexes of dimethyl ether and dimethyl phosphate anion) provide quantitative measures of the large stabilization energies that arise from [C-H···O] contacts in charged systems. These attractive interactions control (i) the self-assembly of bipyridinium-based catenanes and rotaxanes in solution, (ii) the self-organization of left-handed Z-DNA with alternating [dC-dG] sequences in the solid state, and (iii) the binding of pyridinium derivatives with single- and double-stranded DNA. Slightly attractive interactions occur between the donor ether and phosphate moieties and a neutral pyridine molecule in the gas phase. Electrostatic potential and solvation calculations demonstrate that [C-H···O] interactions which involve a cationic [C-H] donor are dominated by electrostatic terms. | - |
dc.language | eng | - |
dc.relation.ispartof | Journal of the American Chemical Society | - |
dc.title | The magnitude of [C-H···O] hydrogen bonding in molecular and supramolecular assemblies | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1021/ja010443i | - |
dc.identifier.pmid | 11562207 | - |
dc.identifier.scopus | eid_2-s2.0-0035955230 | - |
dc.identifier.volume | 123 | - |
dc.identifier.issue | 38 | - |
dc.identifier.spage | 9264 | - |
dc.identifier.epage | 9267 | - |
dc.identifier.isi | WOS:000171169700007 | - |