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http://hdl.handle.net/1942/5513
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DC Field | Value | Language |
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dc.contributor.author | Maes, Guido | - |
dc.contributor.author | SMETS, Jessica | - |
dc.contributor.author | Adamowicz, L. | - |
dc.contributor.author | McCarthy, W. | - |
dc.contributor.author | VAN BAEL, Marlies | - |
dc.contributor.author | Houben, L. | - |
dc.contributor.author | Schoone, K. | - |
dc.date.accessioned | 2007-12-20T15:59:29Z | - |
dc.date.available | 2007-12-20T15:59:29Z | - |
dc.date.issued | 1997 | - |
dc.identifier.citation | Journal of molecular structure, 410-411. p. 315-322 | - |
dc.identifier.uri | http://hdl.handle.net/1942/5513 | - |
dc.description.abstract | Correlations between selected ab initio predicted and experimentally observed properties of 1:1 H-bonded complexes of pyridines, pyrimidines, and imidazoles with water are investigated. Relationships are found between the experimental properties of proton affinity and water frequency shift, and the ab initio calculated bond distances, interaction energies and water frequency shifts. It is also found that well-defined relations can be established between calculated and observed properties for the pyridine complexes, but these cannot be reliably extended to the other N-base systems. The similarities demonstrate that the presently available ab initio methods are useful in predicting the experimental behaviour of H-bonded systems, but only for closely related molecules. | - |
dc.language.iso | en | - |
dc.publisher | Elsevier Science B.V. | - |
dc.subject.other | Ab initio calculations; Hydrogen bonding; Water complexes | - |
dc.title | Correlations between ab initio and experimental data for isolated H-bond complexes of water with nitrogen bases | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 322 | - |
dc.identifier.spage | 315 | - |
dc.identifier.volume | 410-411 | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | - | |
dc.identifier.doi | 10.1016/S0022-2860(96)09470-7 | - |
item.fullcitation | Maes, Guido; SMETS, Jessica; Adamowicz, L.; McCarthy, W.; VAN BAEL, Marlies; Houben, L. & Schoone, K. (1997) Correlations between ab initio and experimental data for isolated H-bond complexes of water with nitrogen bases. In: Journal of molecular structure, 410-411. p. 315-322. | - |
item.fulltext | No Fulltext | - |
item.contributor | Maes, Guido | - |
item.contributor | SMETS, Jessica | - |
item.contributor | Adamowicz, L. | - |
item.contributor | McCarthy, W. | - |
item.contributor | VAN BAEL, Marlies | - |
item.contributor | Houben, L. | - |
item.contributor | Schoone, K. | - |
item.accessRights | Closed Access | - |
Appears in Collections: | Research publications |
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