Chemical Physics Letters, volume 476, issue 1-3, pages 37-40

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

Shanthi Pandian ¹

Ian H Hillier ¹

Mark A. Vincent ¹

Neil K Burton ¹

I. Ashworth ²

David E. Nelson ³

Jonathan M Percy ³

Giuseppe Rinaudo ⁴

Show full list: 8 authors

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University Of Manchester |

AstraZeneca Process R and D |

Pure And Applied Chemistry

⁴

Department of Pure and Applied Chemistry

Publication type: Journal Article

Publication date: 2009-07-01

Elsevier

Journal: Chemical Physics Letters

scimago Q2

SJR: 0.502

CiteScore: 5.7

Impact factor: 2.8

ISSN: 00092614, 18734448

DOI: 10.1016/j.cplett.2009.06.021

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Physical and Theoretical Chemistry

General Physics and Astronomy

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.

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GOST Copy

Pandian S. et al. Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional // Chemical Physics Letters. 2009. Vol. 476. No. 1-3. pp. 37-40.

GOST all authors (up to 50) Copy

Pandian S., Hillier I. H., Vincent M. A., Burton N. K., Ashworth I., Nelson D. E., Percy J. M., Rinaudo G. Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional // Chemical Physics Letters. 2009. Vol. 476. No. 1-3. pp. 37-40.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1016/j.cplett.2009.06.021

UR - https://doi.org/10.1016/j.cplett.2009.06.021

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

T2 - Chemical Physics Letters

AU - Pandian, Shanthi

AU - Hillier, Ian H

AU - Vincent, Mark A.

AU - Burton, Neil K

AU - Ashworth, I.

AU - Nelson, David E.

AU - Percy, Jonathan M

AU - Rinaudo, Giuseppe

PY - 2009

DA - 2009/07/01

PB - Elsevier

SP - 37-40

IS - 1-3

VL - 476

SN - 0009-2614

SN - 1873-4448

ER -

BibTex |

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BibTex (up to 50 authors) Copy

@article{2009_Pandian,

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

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

journal = {Chemical Physics Letters},

year = {2009},

volume = {476},

publisher = {Elsevier},

month = {jul},

url = {https://doi.org/10.1016/j.cplett.2009.06.021},

number = {1-3},

pages = {37--40},

doi = {10.1016/j.cplett.2009.06.021}

}

MLA

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MLA Copy

Pandian, Shanthi, et al. “Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional.” Chemical Physics Letters, vol. 476, no. 1-3, Jul. 2009, pp. 37-40. https://doi.org/10.1016/j.cplett.2009.06.021.

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Publisher

Elsevier

Journal

Chemical Physics Letters

scimago Q2

SJR

0.502

CiteScore

5.7

Impact factor

2.8

ISSN

00092614 (Print)

18734448