Molecular shuttles. A computational study (MM and RID) on the translational isomerism in some [2]rotaxanes

X. Grabuleda; C. Jaime

doi:10.1021/jo980400t

Molecular shuttles. A computational study (MM and RID) on the translational isomerism in some [2]rotaxanes

X. Grabuleda, C. Jaime

Departamento de Química

Producción científica: Contribución a una revista › Artículo › Investigación › revisión exhaustiva

32 Citas (Scopus)

Resumen

The translational isomerism experimentally observed in some [2]rotaxanes has been studied and modeled by means of molecular mechanics and molecular dynamics calculations using Allinger's MM3 force field and MM3*, the implemented version of MM3 for MacroModel. A reasonable agreement between the computed and experimental values for translational barriers has been obtained. Translational barriers are due to nonbonded interactions and can be tuned by introducing alkyl groups in the polyether chain.

Idioma original	Inglés
Páginas (desde-hasta)	9635-9643
Publicación	Journal of Organic Chemistry
Volumen	63
N.º	26
DOI	https://doi.org/10.1021/jo980400t
Estado	Publicada - 25 dic 1998

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title = "Molecular shuttles. A computational study (MM and RID) on the translational isomerism in some [2]rotaxanes",

abstract = "The translational isomerism experimentally observed in some [2]rotaxanes has been studied and modeled by means of molecular mechanics and molecular dynamics calculations using Allinger's MM3 force field and MM3*, the implemented version of MM3 for MacroModel. A reasonable agreement between the computed and experimental values for translational barriers has been obtained. Translational barriers are due to nonbonded interactions and can be tuned by introducing alkyl groups in the polyether chain.",

author = "X. Grabuleda and C. Jaime",

year = "1998",

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day = "25",

doi = "10.1021/jo980400t",

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journal = "Journal of Organic Chemistry",

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T1 - Molecular shuttles. A computational study (MM and RID) on the translational isomerism in some [2]rotaxanes

AU - Grabuleda, X.

AU - Jaime, C.

PY - 1998/12/25

Y1 - 1998/12/25

N2 - The translational isomerism experimentally observed in some [2]rotaxanes has been studied and modeled by means of molecular mechanics and molecular dynamics calculations using Allinger's MM3 force field and MM3*, the implemented version of MM3 for MacroModel. A reasonable agreement between the computed and experimental values for translational barriers has been obtained. Translational barriers are due to nonbonded interactions and can be tuned by introducing alkyl groups in the polyether chain.

AB - The translational isomerism experimentally observed in some [2]rotaxanes has been studied and modeled by means of molecular mechanics and molecular dynamics calculations using Allinger's MM3 force field and MM3*, the implemented version of MM3 for MacroModel. A reasonable agreement between the computed and experimental values for translational barriers has been obtained. Translational barriers are due to nonbonded interactions and can be tuned by introducing alkyl groups in the polyether chain.

U2 - 10.1021/jo980400t

DO - 10.1021/jo980400t

M3 - Article

SN - 0022-3263

VL - 63

SP - 9635

EP - 9643

JO - Journal of Organic Chemistry

JF - Journal of Organic Chemistry

IS - 26

ER -

Molecular shuttles. A computational study (MM and RID) on the translational isomerism in some [2]rotaxanes

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