ABSTRACT

The standard (p.deg. = 0.1 MPa) molar enthalpies of sublimation, at 298.15 K, of methyltrioxorhenium(VII), deltasubHmo[CH3ReO3] = 70.2 +- 0.4 kJ mol-1, and dirhenium decacarbonyl, deltasubHmo[Re2(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 Re2(CO)10, tetramethylammonium perrhenate(VII), [N1111][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 less than3.8%, 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).

Compounds

#	Formula	Name
1	CH3O3Re	methyltrioxorhenium
2	C10O10Re2	decacarbonyldirhenium

Datasets

The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type	Compound-#	Property	Variable	Constraint	Phase	Method	#Points
POMD	1	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	1	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	1	Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal	Temperature, K; Crystal		Crystal Gas	Static calorimetry	1
POMD	1	Mass density, kg/m3 ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	X-ray diffraction	4
POMD	2	Triple point temperature, K ; Crystal 2			Crystal 2 Crystal 1 Air at 1 atmosphere	DSC	1
POMD	2	Normal melting temperature, K ; Crystal 1			Crystal 1 Liquid Air at 1 atmosphere	DTA	1
POMD	2	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2			Crystal 2 Crystal 1 Air at 1 atmosphere	DSC	1
POMD	2	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1			Crystal 1 Liquid Air at 1 atmosphere	DSC	1
POMD	2	Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal 2	Temperature, K; Crystal 2		Crystal 2 Gas	Static calorimetry	1
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	DSC	9
POMD	2	Mass density, kg/m3 ; Crystal	Temperature, K; Crystal Pressure, kPa; Crystal		Crystal	X-ray diffraction	1

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

A force field for MD simulations on rhenium organometallic compounds developed from enthalpy of sublimation and X-ray diffraction measurements

Bernardes, Carlos E.S., Donato, Mariana T., Piedade, M. Fatima M., Diogo, Herminio P., Canongia Lopes, Jose N., Minas da Piedade, Manuel E.

ABSTRACT