| Publication Type |
Journal Article |
| Title |
Experimental and Molecular Dynamics Simulation Study of the Sublimation Energetics of Cyclopentadienyltricarbonylmanganese (Cymantrene) |
| Authors |
Ricardo Picciochi José Nuno Canongia Lopes H. P. Diogo M. E. M. Piedade |
| Groups |
MET BioMol |
| Journal |
JOURNAL OF PHYSICAL CHEMISTRY A |
| Year |
2008 |
| Month |
October |
| Volume |
112 |
| Number |
41 |
| Pages |
10429-10434 |
| Abstract |
The standard molar enthalpy of sublimation of monoclinic cyclopentadienyltricarbonylmanganese, Mn(eta(5)-C5H5)(CO)(3), at 298.15 K, was determined as Delta H-sub(m)degrees[Mn(eta(5)-C5H5)(CO)(3)] = 75.97 +/- 0.37 kJ.mol(-1) from Knudsen effusion and Calvet-drop microcalorimetry measurements, thus considerably improving the very large inaccuracy (> 10 kJ.mol(-1)) of the published data. The obtained value was used to assess the extension of the OPLS-based all-atom force field we previously developed for iron metallocenes to manganese organometallic compounds. The modified force field was able to reproduce the volumetric properties (density and unit-cell volume) of crystalline Mn(eta(5)-C5H5)(CO)(3) with a deviation of 0.6\% and the experimentally determined enthalpy of sublimation with an accuracy of 1 kJ.mol(-1). The interaction (epsilon) and atomic-diameter (sigma) parameters of the Lennard-Jones (12-6) potential function used to calculate dispersion contributions within the framework of the force field were found to be transferable from iron to manganese. |
| DOI |
http://dx.doi.org/10.1021/jp805607d |
| ISBN |
|
| Publisher |
AMER CHEMICAL SOC |
| Book Title |
|
| ISSN |
1089-5639 |
| EISSN |
|
| Conference Name |
|
| Bibtex ID |
ISI:000259943100044 |
| Observations |
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