Efeitos de substituintes na ligação de hidrogênio do 3-hidroxipropenal
The effect of substituents on the energies and geometries of 3-hydroxypropenal was studied using the B3LYP/6-311++G(d,p) model. The hydrogen bond energies indicate that the strongest donors and the weakest acceptors present the highest and the weakest hydrogen bonds, respectively, indicating the val...
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2006-12-01
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| Series: | Química Nova |
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| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000600008&lng=en&tlng=en |
| _version_ | 1811240585635299328 |
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| author | Valéria C. F. Rustici Giovanni F. Caramori Sérgio E. Galembeck |
| author_facet | Valéria C. F. Rustici Giovanni F. Caramori Sérgio E. Galembeck |
| author_sort | Valéria C. F. Rustici |
| collection | DOAJ |
| description | The effect of substituents on the energies and geometries of 3-hydroxypropenal was studied using the B3LYP/6-311++G(d,p) model. The hydrogen bond energies indicate that the strongest donors and the weakest acceptors present the highest and the weakest hydrogen bonds, respectively, indicating the validity of the Madsen RAHB model. Geometric parameters indicate that the intensity of the hydrogen bond is proportional to the resonance, as suggested by the RHAB model. The effect of substituents diverges from the model proposed by Gilli et al. Sometimes the results indicate that the donor or acceptor effect is more important than the point of substitution. |
| first_indexed | 2024-04-12T13:22:50Z |
| format | Article |
| id | doaj.art-4113a551c72c4167a14c3e31c2898df4 |
| institution | Directory Open Access Journal |
| issn | 1678-7064 |
| language | English |
| last_indexed | 2024-04-12T13:22:50Z |
| publishDate | 2006-12-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj.art-4113a551c72c4167a14c3e31c2898df42022-12-22T03:31:26ZengSociedade Brasileira de QuímicaQuímica Nova1678-70642006-12-012961187119210.1590/S0100-40422006000600008S0100-40422006000600008Efeitos de substituintes na ligação de hidrogênio do 3-hidroxipropenalValéria C. F. Rustici0Giovanni F. Caramori1Sérgio E. Galembeck2Universidade de São PauloUniversidade de São PauloUniversidade de São PauloThe effect of substituents on the energies and geometries of 3-hydroxypropenal was studied using the B3LYP/6-311++G(d,p) model. The hydrogen bond energies indicate that the strongest donors and the weakest acceptors present the highest and the weakest hydrogen bonds, respectively, indicating the validity of the Madsen RAHB model. Geometric parameters indicate that the intensity of the hydrogen bond is proportional to the resonance, as suggested by the RHAB model. The effect of substituents diverges from the model proposed by Gilli et al. Sometimes the results indicate that the donor or acceptor effect is more important than the point of substitution.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000600008&lng=en&tlng=en3-hydroxypropenalRAHBeffect of substituents |
| spellingShingle | Valéria C. F. Rustici Giovanni F. Caramori Sérgio E. Galembeck Efeitos de substituintes na ligação de hidrogênio do 3-hidroxipropenal Química Nova 3-hydroxypropenal RAHB effect of substituents |
| title | Efeitos de substituintes na ligação de hidrogênio do 3-hidroxipropenal |
| title_full | Efeitos de substituintes na ligação de hidrogênio do 3-hidroxipropenal |
| title_fullStr | Efeitos de substituintes na ligação de hidrogênio do 3-hidroxipropenal |
| title_full_unstemmed | Efeitos de substituintes na ligação de hidrogênio do 3-hidroxipropenal |
| title_short | Efeitos de substituintes na ligação de hidrogênio do 3-hidroxipropenal |
| title_sort | efeitos de substituintes na ligacao de hidrogenio do 3 hidroxipropenal |
| topic | 3-hydroxypropenal RAHB effect of substituents |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000600008&lng=en&tlng=en |
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