Publication Type Journal Article
Title A force field for MD simulations on rhenium organometallic compounds developed from enthalpy of sublimation and X-ray diffraction measurements
Authors Carlos E. S. Bernardes Mariana T. Donato M.Fatima M.Piedade H. P. Diogo José Nuno Canongia Lopes M. E. M. Piedade
Groups MET BIOMOL
Journal JOURNAL OF CHEMICAL THERMODYNAMICS
Year 2019
Month June
Volume 133
Number
Pages 60-69
Abstract The standard (p degrees = 0.1 MPa) molar enthalpies of sublimation, at 298.15 K, of methyltrioxorhenium(VII), Delta H-s(ub)degrees(m)[CH3ReO3] = 70.2 +/- 0.4 kJ mol( 1), and dirhenium decacarbonyl, Delta H-sub degrees(m)[Re-2(CO)(10)] = 97.4 +/- 0.9 kJ mol( 1), corresponding to well characterized crystalline phases, were determined by Calvet microcalorimetry. These results, along with structural information obtained in this work by single crystal X-ray diffraction for CH3ReO3, or previously reported for Re-2(CO)(10), tetramethylammonium perrhenate(VII), [N-1111][ReO4], and hexamethylrhenium(VI), Re(CH3)(6), were used to extend our previously developed all-atom force field for organometallic compounds, to rhenium species. The new parametrization was able to reproduce the enthalpies of sublimation and unit cell parameters of the test set with maximum absolute deviations of 3.3 kJ mol( 1) and <3.8\%, respectively. The transferability of the interaction (epsilon) and atomic diameter (sigma) parameters of the Lennard-Jones (12-6) potential function, observed for first and second-row transition metals, was also found to be valid for rhenium and tungsten (third-row metals). (C) 2019 Elsevier Ltd.
DOI http://dx.doi.org/10.1016/j.jct.2019.01.016
ISBN
Publisher
Book Title
ISSN 0021-9614
EISSN 1096-3626
Conference Name
Bibtex ID ISI:000462037500007
Observations
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