Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional

Shanthi Pandian; Ian H. Hillier; Mark A. Vincent; Neil A. Burton; Ian W. Ashworth; David J. Nelson; Jonathan M. Percy; Giuseppe Rinaudo

doi:10.1016/j.cplett.2009.06.021

Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional

Shanthi Pandian, Ian H. Hillier, Mark A. Vincent, Neil A. Burton, Ian W. Ashworth, David J. Nelson, Jonathan M. Percy, Giuseppe Rinaudo

Research output: Contribution to journal › Article › peer-review

Abstract

Using density functional theory employing the M06 functional, we predict the reaction path energetics of ring formation via diene ring closing metathesis (RCM) reactions, and thence the effective molarity (EM) for the formation of cyclohexene, which is in good accord with the experimental lower limit which we report here. © 2009 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	37-40
Number of pages	3
Journal	Chemical Physics Letters
Volume	476
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2009.06.021
Publication status	Published - 7 Jul 2009

Keywords

catalyzed olefin metathesis
carbene complexes
ruthenium
mechanism
dft

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10.1016/j.cplett.2009.06.021

http://dx.doi.org/10.1016/j.cplett.2009.06.021

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@article{a832b503c54f4372abe8051428e80743,

title = "Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional",

abstract = "Using density functional theory employing the M06 functional, we predict the reaction path energetics of ring formation via diene ring closing metathesis (RCM) reactions, and thence the effective molarity (EM) for the formation of cyclohexene, which is in good accord with the experimental lower limit which we report here. {\textcopyright} 2009 Elsevier B.V. All rights reserved.",

keywords = "catalyzed olefin metathesis, carbene complexes, ruthenium, mechanism, dft",

author = "Shanthi Pandian and Hillier, {Ian H.} and Vincent, {Mark A.} and Burton, {Neil A.} and Ashworth, {Ian W.} and Nelson, {David J.} and Percy, {Jonathan M.} and Giuseppe Rinaudo",

note = "463YQ Times Cited:2 Cited References Count:13",

year = "2009",

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doi = "10.1016/j.cplett.2009.06.021",

language = "English",

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journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional

AU - Pandian, Shanthi

AU - Hillier, Ian H.

AU - Vincent, Mark A.

AU - Burton, Neil A.

AU - Ashworth, Ian W.

AU - Nelson, David J.

AU - Percy, Jonathan M.

AU - Rinaudo, Giuseppe

N1 - 463YQ Times Cited:2 Cited References Count:13

PY - 2009/7/7

Y1 - 2009/7/7

N2 - Using density functional theory employing the M06 functional, we predict the reaction path energetics of ring formation via diene ring closing metathesis (RCM) reactions, and thence the effective molarity (EM) for the formation of cyclohexene, which is in good accord with the experimental lower limit which we report here. © 2009 Elsevier B.V. All rights reserved.

AB - Using density functional theory employing the M06 functional, we predict the reaction path energetics of ring formation via diene ring closing metathesis (RCM) reactions, and thence the effective molarity (EM) for the formation of cyclohexene, which is in good accord with the experimental lower limit which we report here. © 2009 Elsevier B.V. All rights reserved.

KW - catalyzed olefin metathesis

KW - carbene complexes

KW - ruthenium

KW - mechanism

KW - dft

U2 - 10.1016/j.cplett.2009.06.021

DO - 10.1016/j.cplett.2009.06.021

M3 - Article

SN - 1873-4448

VL - 476

SP - 37

EP - 40

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional

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Keywords

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