Enthalpies of Formation and Bond-energies in Lithium, Beryllium, and Boron Derivatives - a Theoretical Attempt for Data Rationalization
(1991) Organometallics — Vol. 10, n° 1, p. 264-270 (1991)
Files
No attached file found for this publication.
Details
- Authors
- Abstract
- For a set of small XYH(n) molecules (where X stands for Li, Be, or B and Y is one of the second-row atoms), we have calculated the enthalpies of formation at the MP4 = SDTQ/6-311++G(3df,2p) level of theory by using MP2 = FULL/6-31 G(d,p) fully optimized structures. The obtained values are expected to be in the range of the so-called "chemical accuracy" (+/- 1 kcal/mol). Some alkyl derivatives of the previous XYH(n) compounds have been studied at the RHF/6-31G* level (with fully optimized geometries). The theoretical enthalpies of formation reproduce most of the available experimental results in a quite satisfactory manner. All the collected (experimental or theoretical) data are used to build a bond-energy table, which includes lithium, beryllium, and boron atoms.
- Affiliations
Citations
Sana, M., Leroy, G., & Wilante, C. (1991). Enthalpies of Formation and Bond-energies in Lithium, Beryllium, and Boron Derivatives - a Theoretical Attempt for Data Rationalization. Organometallics, 10(1), 264-270. https://doi.org/10.1021/om00047a059 (Original work published 1991)