Inorganic Chemistry, volume 48, issue 22, pages 10819-10825

Predicting the cis-trans dichloro configuration of group 15-16 chelated ruthenium olefin metathesis complexes: a DFT and experimental study.

Charles E. Diesendruck ¹

Eyal Tzur ¹

Amos Ben-Asuly ^{1, 2}

Israel Goldberg ³

Bernd F. Straub ⁴

N Gabriel Lemcoff ¹

Hide authors affiliations Show authors affiliations: 4 affiliations

Chemistry Department, Ben-Gurion University of the Negev, Beer-Sheva 84105, Israel |

Achva Academic College, Shikmim, Israel |

School of Chemistry, Tel-Aviv University, Tel-Aviv 69978, Israel |

⁴

Organisch−Chemisches Institut, Universität Heidelberg, Heidelberg D-69120, Germany |

Publication type: Journal Article

Publication date: 2009-10-20

American Chemical Society (ACS)

Journal: Inorganic Chemistry

Quartile SCImago

Quartile WOS

Impact factor: 4.6

ISSN: 00201669, 1520510X

DOI: 10.1021/ic901444c

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Inorganic Chemistry

Physical and Theoretical Chemistry

Abstract

Gradient-corrected (BP86) and hybrid (M06-L) density functional calculations were used to study the relative stability of cis and trans-dichloro X-chelated benzylidene ruthenium complexes (X = O, S, Se, N, P). Calculations in the gas phase differed from experimental results, predicting the trans-dichloro configuration as being more stable in every case. The addition of Poisson-Boltzmann (PBF) continuum approximation (dichloromethane) corrected the disagreement and afforded energies consistent with experimental results. Novel N, Se, and P chelated ruthenium olefin metathesis complexes were synthesized to evaluate calculation predictions. These findings reinforce the importance of including solvent corrections in DFT calculations of ruthenium metathesis catalysts and predict that stronger sigma donors as chelating atoms tend to electronically promote the unusual and less active cis-dichloro configuration.

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Scientific Reports	Scientific Reports, 1, 1.02% Scientific Reports 1 publication, 1.02%
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Journal of Polymer Science, Part A: Polymer Chemistry	Journal of Polymer Science, Part A: Polymer Chemistry, 1, 1.02% Journal of Polymer Science, Part A: Polymer Chemistry 1 publication, 1.02%
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	2 4 6 8 10 12 14 16

Citations by publishers

	5 10 15 20 25 30 35
American Chemical Society (ACS)	American Chemical Society (ACS), 35, 35.71% American Chemical Society (ACS) 35 publications, 35.71%
Wiley	Wiley, 19, 19.39% Wiley 19 publications, 19.39%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 16, 16.33% Royal Society of Chemistry (RSC) 16 publications, 16.33%
Elsevier	Elsevier, 12, 12.24% Elsevier 12 publications, 12.24%
Springer Nature	Springer Nature, 6, 6.12% Springer Nature 6 publications, 6.12%
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Thieme	Thieme, 2, 2.04% Thieme 2 publications, 2.04%
Beilstein-Institut	Beilstein-Institut, 1, 1.02% Beilstein-Institut 1 publication, 1.02%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 1, 1.02% American Institute of Physics (AIP) 1 publication, 1.02%
Walter de Gruyter	Walter de Gruyter, 1, 1.02% Walter de Gruyter 1 publication, 1.02%
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii	Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii, 1, 1.02% Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii 1 publication, 1.02%
	5 10 15 20 25 30 35

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Diesendruck C. E. et al. Predicting the cis-trans dichloro configuration of group 15-16 chelated ruthenium olefin metathesis complexes: a DFT and experimental study. // Inorganic Chemistry. 2009. Vol. 48. No. 22. pp. 10819-10825.

GOST all authors (up to 50) Copy

Diesendruck C. E., Tzur E., Ben-Asuly A., Goldberg I., Straub B. F., Lemcoff N. G. Predicting the cis-trans dichloro configuration of group 15-16 chelated ruthenium olefin metathesis complexes: a DFT and experimental study. // Inorganic Chemistry. 2009. Vol. 48. No. 22. pp. 10819-10825.

RIS |

Cite this

RIS Copy

TY - JOUR

DO - 10.1021/ic901444c

UR - https://doi.org/10.1021/ic901444c

TI - Predicting the cis-trans dichloro configuration of group 15-16 chelated ruthenium olefin metathesis complexes: a DFT and experimental study.

T2 - Inorganic Chemistry

AU - Tzur, Eyal

AU - Ben-Asuly, Amos

AU - Straub, Bernd F.

AU - Diesendruck, Charles E.

AU - Goldberg, Israel

AU - Lemcoff, N Gabriel

PY - 2009

DA - 2009/10/20 00:00:00

PB - American Chemical Society (ACS)

SP - 10819-10825

IS - 22

VL - 48

SN - 0020-1669

SN - 1520-510X

ER -

BibTex |

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BibTex Copy

@article{2009_Diesendruck,

author = {Eyal Tzur and Amos Ben-Asuly and Bernd F. Straub and Charles E. Diesendruck and Israel Goldberg and N Gabriel Lemcoff},

title = {Predicting the cis-trans dichloro configuration of group 15-16 chelated ruthenium olefin metathesis complexes: a DFT and experimental study.},

journal = {Inorganic Chemistry},

year = {2009},

volume = {48},

publisher = {American Chemical Society (ACS)},

month = {oct},

url = {https://doi.org/10.1021/ic901444c},

number = {22},

pages = {10819--10825},

doi = {10.1021/ic901444c}

}

MLA

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MLA Copy

Diesendruck, Charles E., et al. “Predicting the cis-trans dichloro configuration of group 15-16 chelated ruthenium olefin metathesis complexes: a DFT and experimental study..” Inorganic Chemistry, vol. 48, no. 22, Oct. 2009, pp. 10819-10825. https://doi.org/10.1021/ic901444c.

Found error?

Publisher

American Chemical Society (ACS)

Journal

Inorganic Chemistry

Quartile SCImago

Quartile WOS

Impact factor

4.6

ISSN

00201669 (Print)
1520510X (Electronic)