Structural characterization of the (MeSH) 4 potential energy surface
A random walk on the PES for (MeSH)4 clusters produced 50 structural isomers held together by hydrogenbonding networks according to calculations performed at the B3LYP/6–311++G** and MP2/6–311++G** levels -- The geometric motifs observed are somewhat similar to those encountered for the methanol tet...
- Autores:
-
Guerra Tamayo, Doris Lucía
Restrepo Cossio, Albeiro Alonso
Gómez Maya, Sara Luz
David Caro, Jorge León
- Tipo de recurso:
- Fecha de publicación:
- 2013
- Institución:
- Universidad EAFIT
- Repositorio:
- Repositorio EAFIT
- Idioma:
- eng
- OAI Identifier:
- oai:repository.eafit.edu.co:10784/5008
- Acceso en línea:
- http://hdl.handle.net/10784/5008
- Palabra clave:
- ISOMERÍA
ENLACES DE HIDRÓGENO
ASOCIACIÓN MOLECULAR
METIONINA
ALGORITMOS GENÉTICOS
INTERACCIONES DÉBILES
MOLÉCULAS
Isomerism
Hydrogen bonding
Molecular association
Methionine
Genetic algorithms
Weak interactions
Molecules
Metanotiol
Optimización estocástica
- Rights
- License
- Ver condiciones de uso en: http://www.sherpa.ac.uk/romeo/search.php
| Summary: | A random walk on the PES for (MeSH)4 clusters produced 50 structural isomers held together by hydrogenbonding networks according to calculations performed at the B3LYP/6–311++G** and MP2/6–311++G** levels -- The geometric motifs observed are somewhat similar to those encountered for the methanol tetramer, but the interactions responsible for cluster stabilization are quite different in origin -- Cluster stabilization is not related to the number of hydrogen bonds -- Two distinct, well-defined types of hydrogen bonds scattered over a wide range of distances are predicted |
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