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Two-Layer ONIOM Calculation of Gas-Phase Acidities of Selected ACE Inhibitors
Smieško, M. and Remko, M. Two-Layer ONIOM Calculation of Gas-Phase Acidities of Selected ACE Inhibitors Chemical Papers, Vol.58, No. 2, 2004, 71-78
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Document type:
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Článok z časopisu / Journal Article |
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Collection:
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Chemical papers
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| Attached Files |
| Name |
Description |
MIMEType |
Size |
Downloads |
n582a71.pdf
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582a71.pdf |
application/pdf |
289.68KB |
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| Author(s) |
Smieško, M.
Remko, M.
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| Title |
Two-Layer ONIOM Calculation of Gas-Phase Acidities of Selected ACE Inhibitors
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| Journal name |
Chemical Papers
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| Publication date |
2004
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| Year available |
2004
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| Volume number |
58
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| Issue number |
2
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| ISSN |
0366-6352
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| Start page |
71
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| End page |
78
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| Place of publication |
Poland
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| Publisher |
Versita
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| Collection year |
2004
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| Language |
english
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| Subject |
320000 Medical and Health Sciences
320300 Medical Biochemistry and Clinical Chemistry
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| Abstract/Summary |
Ab initio density functional theory calculations were used to investigate gas-phase acidities of three selected ACE inhibitors expressed as enthalpy of deprotonation at 298.15 K (ΔH298K). This study took advantage of the recently developed ONIOM method, which allowed to calculate properties of dissociating functional groups of ACE inhibitors with high accuracy with the Becke3LYP method with 6-311+G(d,p) basis set – the High layer, while the other atoms were included in the Low layer, for which the Hartree—Fock method with 3-21G* basis set was used. Structure and reactivity of captopril, perindoprilat, and omapatrilat and their respective ionic forms are discussed.
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