Cyclodextrin Inclusion Complexes. MM2 Calculations Reproducing Bimodal Inclusions

Mohammed Fathallah; Frédéric Fotiadu; Carlos Jaime

doi:10.1021/jo00085a015

Cyclodextrin Inclusion Complexes. MM2 Calculations Reproducing Bimodal Inclusions

Mohammed Fathallah, Frédéric Fotiadu, Carlos Jaime

Departament de Química

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MM2 calculations correctly reproduce both the X-ray geometry of γ-cyclodextrin and its ability to distinguish between various alkyl substituents on a substrate, leading to different host-guest complexes. The theoretical results show a clear correlation with experiments. Solvent effects seem to be unimportant for the complexation preference within a series of compounds. The inclusion process is mainly, but not exclusively, controlled by van der Waals attractions. © 1994, American Chemical Society. All rights reserved.

Idioma original	Anglès
Pàgines (de-a)	1288-1293
Revista	Journal of Organic Chemistry
Volum	59
Número	6
DOIs	https://doi.org/10.1021/jo00085a015
Estat de la publicació	Publicada - 1 de març 1994

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10.1021/jo00085a015

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title = "Cyclodextrin Inclusion Complexes. MM2 Calculations Reproducing Bimodal Inclusions",

abstract = "MM2 calculations correctly reproduce both the X-ray geometry of γ-cyclodextrin and its ability to distinguish between various alkyl substituents on a substrate, leading to different host-guest complexes. The theoretical results show a clear correlation with experiments. Solvent effects seem to be unimportant for the complexation preference within a series of compounds. The inclusion process is mainly, but not exclusively, controlled by van der Waals attractions. {\textcopyright} 1994, American Chemical Society. All rights reserved.",

author = "Mohammed Fathallah and Fr{\'e}d{\'e}ric Fotiadu and Carlos Jaime",

year = "1994",

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doi = "10.1021/jo00085a015",

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journal = "Journal of Organic Chemistry",

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T1 - Cyclodextrin Inclusion Complexes. MM2 Calculations Reproducing Bimodal Inclusions

AU - Fathallah, Mohammed

AU - Fotiadu, Frédéric

AU - Jaime, Carlos

PY - 1994/3/1

Y1 - 1994/3/1

N2 - MM2 calculations correctly reproduce both the X-ray geometry of γ-cyclodextrin and its ability to distinguish between various alkyl substituents on a substrate, leading to different host-guest complexes. The theoretical results show a clear correlation with experiments. Solvent effects seem to be unimportant for the complexation preference within a series of compounds. The inclusion process is mainly, but not exclusively, controlled by van der Waals attractions. © 1994, American Chemical Society. All rights reserved.

AB - MM2 calculations correctly reproduce both the X-ray geometry of γ-cyclodextrin and its ability to distinguish between various alkyl substituents on a substrate, leading to different host-guest complexes. The theoretical results show a clear correlation with experiments. Solvent effects seem to be unimportant for the complexation preference within a series of compounds. The inclusion process is mainly, but not exclusively, controlled by van der Waals attractions. © 1994, American Chemical Society. All rights reserved.

UR - https://www.scopus.com/pages/publications/0028293707

U2 - 10.1021/jo00085a015

DO - 10.1021/jo00085a015

M3 - Article

SN - 0022-3263

VL - 59

SP - 1288

EP - 1293

JO - Journal of Organic Chemistry

JF - Journal of Organic Chemistry

IS - 6

ER -

Cyclodextrin Inclusion Complexes. MM2 Calculations Reproducing Bimodal Inclusions

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