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New Journal of Chemistry
DOI: 10.1039/C8NJ03065K
ARTICLE
Journal Name
optimizing the geometries are issued from the work of Clark et 22 M. E. Wilhelm, M. H. Anthofer, M. Cokoja, I. I. E. Markovits,
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W. A. Herrmann and F. E. Kühn, ChemSusChem 2014,
357.
3 S. Sopeña, G. Fiorani, C. Martín and A. W. Kleij,
ChemSusChem 2015, , 3248.
bond stretching were an equilibrium bond length of 1.82 Å 24 J. Sun, L. Han, W. Cheng, J. Wang, X. Zhang and S. Zhang,
7,
al. and were completed by the adjunction of experimental
structural values provided by the crystallographic Cambridge
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2
5
2
Structural Databank. The force field parameters for Car-P
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2
with a force constant of 600 kcal/(mole)(Angstrom ). The
valence angles for the Car-Car-P and Car-P-O were fixed to 120
and 109.5 degrees respectively with scissoring force constant
ChemSusChem 2011,
5 C. J. Whiteoak, A. Nova, F. Maseras and A. W. Kleij,
ChemSusChem 2012, , 2032.
6 L. Martinez-Rodriguez, J. Otalora garmilla and A. W. Kleij,
ChemSusChem 2016, , 749.
4, 502.
2
2
2
5
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of 0.35 kcal/(mole)(degrees ).
9
7 S. Gennen, M. Alves, R. Mereau, T. Tassaing, B. Gilbert, C.
Detrembleur, C. Jerome and B. Grignard, ChemSusChem
Conflicts of interest
2015,
8 A. M. Hardman-Baldwin and A. M. Mattson, ChemSusChem
014, , 3275.
9 T. Werner and N. Tenhumberg, J. CO
0 B. Chatelet, L. Joucla, J.-P. Dutasta, A. Martinez, K. C. Szeto
and V. Dufaud, J. Am. Chem. Soc. 2013, 135, 5348.
1 B. Chatelet, E. Jeanneau, J.-P. Dutasta, V. Robert, A. Martinez
and V. Dufaud, Catal. Commun. 2014, 52, 26.
32 B. Chatelet, L. Joucla, J.-P. Dutasta, A. Martinez and V.
8, 1845.
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There are no conflicts to declare.
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7
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3
2
Util. 2014, 7, 39.
Acknowledgements
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We gratefully acknowledge financial support from the Région
Rhône-Alpes, France (ARC environment project).
Dufaud, Chem. Eur. J. 2014, 20, 8571.
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3
3 A. Mirabaud, J-C. Mulatier, A. Martinez, J-P. Dutasta and V.
Dufaud, ACS Catal. 2015, , 6748.
4 Mirabaud. J.-C. Mulatier, A. Martinez, J.-P. Dutasta and V.
5
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