Heteropentámeros (etanol)4-agua: estudio estructural y termodinámico (Ethanol)4-water heteropentamers: a structural and thermodynamic study
<abstract language="eng">Stochastic exploration of the potential energy surface of (ethanol)4-water heteropentamers through simulated annealing calculations was used to find probable structures of these clusters. Subsequent geometry optimization with the B3LYP/6-31+G(d) approach of t...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2010-01-01
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| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000400018 |
| _version_ | 1811209901841580032 |
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| author | Sol M. Mejía Juan F. Orrego Juan F. Espinal Fanor Mondragón |
| author_facet | Sol M. Mejía Juan F. Orrego Juan F. Espinal Fanor Mondragón |
| author_sort | Sol M. Mejía |
| collection | DOAJ |
| description | <abstract language="eng">Stochastic exploration of the potential energy surface of (ethanol)4-water heteropentamers through simulated annealing calculations was used to find probable structures of these clusters. Subsequent geometry optimization with the B3LYP/6-31+G(d) approach of these initial structures led to 13 stable heteropentamers. The strength of the hydrogen bonds of the type O"H-O (primary) and their spatial arrangements seem to be responsible for the geometric preferences and the high stability of these heteropentamers. This result is a consequence of the presence of the cooperative effects among such interactions. There is no significant influence of the secondary hydrogen bonds (C"H-O) on the stability of the heteropentamers. |
| first_indexed | 2024-04-12T04:46:54Z |
| format | Article |
| id | doaj.art-75d44804dea1465e899c42bb0c27b7b5 |
| institution | Directory Open Access Journal |
| issn | 0100-4042 1678-7064 |
| language | English |
| last_indexed | 2024-04-12T04:46:54Z |
| publishDate | 2010-01-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj.art-75d44804dea1465e899c42bb0c27b7b52022-12-22T03:47:28ZengSociedade Brasileira de QuímicaQuímica Nova0100-40421678-70642010-01-0133486086610.1590/S0100-40422010000400018Heteropentámeros (etanol)4-agua: estudio estructural y termodinámico (Ethanol)4-water heteropentamers: a structural and thermodynamic studySol M. MejíaJuan F. OrregoJuan F. EspinalFanor Mondragón<abstract language="eng">Stochastic exploration of the potential energy surface of (ethanol)4-water heteropentamers through simulated annealing calculations was used to find probable structures of these clusters. Subsequent geometry optimization with the B3LYP/6-31+G(d) approach of these initial structures led to 13 stable heteropentamers. The strength of the hydrogen bonds of the type O"H-O (primary) and their spatial arrangements seem to be responsible for the geometric preferences and the high stability of these heteropentamers. This result is a consequence of the presence of the cooperative effects among such interactions. There is no significant influence of the secondary hydrogen bonds (C"H-O) on the stability of the heteropentamers.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000400018ethanol-water azeotropehydrogen bondssimulated annealing |
| spellingShingle | Sol M. Mejía Juan F. Orrego Juan F. Espinal Fanor Mondragón Heteropentámeros (etanol)4-agua: estudio estructural y termodinámico (Ethanol)4-water heteropentamers: a structural and thermodynamic study Química Nova ethanol-water azeotrope hydrogen bonds simulated annealing |
| title | Heteropentámeros (etanol)4-agua: estudio estructural y termodinámico (Ethanol)4-water heteropentamers: a structural and thermodynamic study |
| title_full | Heteropentámeros (etanol)4-agua: estudio estructural y termodinámico (Ethanol)4-water heteropentamers: a structural and thermodynamic study |
| title_fullStr | Heteropentámeros (etanol)4-agua: estudio estructural y termodinámico (Ethanol)4-water heteropentamers: a structural and thermodynamic study |
| title_full_unstemmed | Heteropentámeros (etanol)4-agua: estudio estructural y termodinámico (Ethanol)4-water heteropentamers: a structural and thermodynamic study |
| title_short | Heteropentámeros (etanol)4-agua: estudio estructural y termodinámico (Ethanol)4-water heteropentamers: a structural and thermodynamic study |
| title_sort | heteropentameros etanol 4 agua estudio estructural y termodinamico ethanol 4 water heteropentamers a structural and thermodynamic study |
| topic | ethanol-water azeotrope hydrogen bonds simulated annealing |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000400018 |
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