Di- and Trisubstituted γ-Lactones. Conformational Study by Molecular Mechanics Calculations and Coupling Constant Analysis

Carlos Jaime; Rosa M. Ortuno; Jose Font

doi:10.1021/jo00371a006

Di- and Trisubstituted γ-Lactones. Conformational Study by Molecular Mechanics Calculations and Coupling Constant Analysis

Carlos Jaime, Rosa M. Ortuno, Jose Font

Departamento de Química

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

62 Citas (Scopus)

Resumen

A conformational study on di- and trisubstituted γ-butyrolactones has been performed using molecular mechanics (MM) calculations and analysis of coupling constants through an empirically generalized Karplus equation. Our results corroborate the existence of only two envelope conformations for every compound. Calculated coupling constants reproduce experimental values with a global root-mean-square (rms) deviation of 0.93 Hz. © 1986, American Chemical Society. All rights reserved.

Idioma original	Inglés
Páginas (desde-hasta)	3946-3951
Publicación	Journal of Organic Chemistry
Volumen	51
N.º	21
DOI	https://doi.org/10.1021/jo00371a006
Estado	Publicada - 1 ene 1986

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title = "Di- and Trisubstituted γ-Lactones. Conformational Study by Molecular Mechanics Calculations and Coupling Constant Analysis",

abstract = "A conformational study on di- and trisubstituted γ-butyrolactones has been performed using molecular mechanics (MM) calculations and analysis of coupling constants through an empirically generalized Karplus equation. Our results corroborate the existence of only two envelope conformations for every compound. Calculated coupling constants reproduce experimental values with a global root-mean-square (rms) deviation of 0.93 Hz. {\textcopyright} 1986, American Chemical Society. All rights reserved.",

author = "Carlos Jaime and Ortuno, {Rosa M.} and Jose Font",

year = "1986",

month = jan,

day = "1",

doi = "10.1021/jo00371a006",

language = "English",

volume = "51",

pages = "3946--3951",

journal = "Journal of Organic Chemistry",

issn = "0022-3263",

publisher = "American Chemical Society",

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T1 - Di- and Trisubstituted γ-Lactones. Conformational Study by Molecular Mechanics Calculations and Coupling Constant Analysis

AU - Jaime, Carlos

AU - Ortuno, Rosa M.

AU - Font, Jose

PY - 1986/1/1

Y1 - 1986/1/1

N2 - A conformational study on di- and trisubstituted γ-butyrolactones has been performed using molecular mechanics (MM) calculations and analysis of coupling constants through an empirically generalized Karplus equation. Our results corroborate the existence of only two envelope conformations for every compound. Calculated coupling constants reproduce experimental values with a global root-mean-square (rms) deviation of 0.93 Hz. © 1986, American Chemical Society. All rights reserved.

AB - A conformational study on di- and trisubstituted γ-butyrolactones has been performed using molecular mechanics (MM) calculations and analysis of coupling constants through an empirically generalized Karplus equation. Our results corroborate the existence of only two envelope conformations for every compound. Calculated coupling constants reproduce experimental values with a global root-mean-square (rms) deviation of 0.93 Hz. © 1986, American Chemical Society. All rights reserved.

U2 - 10.1021/jo00371a006

DO - 10.1021/jo00371a006

M3 - Article

SN - 0022-3263

VL - 51

SP - 3946

EP - 3951

JO - Journal of Organic Chemistry

JF - Journal of Organic Chemistry

IS - 21

ER -

Di- and Trisubstituted γ-Lactones. Conformational Study by Molecular Mechanics Calculations and Coupling Constant Analysis

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