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Start Over Author "Malaspina, Lorraine A." Journal inorganic chemistry
7 results on '"Malaspina, Lorraine A."'

2. Investigating Complex Magnetic Anisotropy in a Co(II) Molecular Compound: A Charge Density and Correlated Ab Initio Electronic Structure Study

Author

Damgaard-Møller, Emil, primary, Krause, Lennard, additional, Lassen, Helene, additional, Malaspina, Lorraine A., additional, Grabowsky, Simon, additional, Bamberger, Heiko, additional, McGuire, Jake, additional, Miras, Haralampos N., additional, Sproules, Stephen, additional, and Overgaard, Jacob, additional

Published
2020
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4. Linear MgCp*2 vs Bent CaCp*2: London Dispersion, Ligand-Induced Charge Localizations, and Pseudo-Pregostic C–H···Ca Interactions

Author

Pal, Rumpa, primary, Mebs, Stefan, additional, Shi, Ming W., additional, Jayatilaka, Dylan, additional, Krzeszczakowska, Joanna M., additional, Malaspina, Lorraine A., additional, Wiecko, Michal, additional, Luger, Peter, additional, Hesse, Malte, additional, Chen, Yu-Sheng, additional, Beckmann, Jens, additional, and Grabowsky, Simon, additional

Published
2018
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6. Linear MgCp*2vs Bent CaCp*2: London Dispersion, Ligand-Induced Charge Localizations, and Pseudo-Pregostic C–H···Ca Interactions

Author

Pal, Rumpa, Mebs, Stefan, Shi, Ming W., Jayatilaka, Dylan, Krzeszczakowska, Joanna M., Malaspina, Lorraine A., Wiecko, Michal, Luger, Peter, Hesse, Malte, Chen, Yu-Sheng, Beckmann, Jens, and Grabowsky, Simon

Abstract

In the family of metallocenes, MgCp*2(Cp* = pentamethylcyclopentadienyl) exhibits a regular linear sandwich structure, whereas CaCp*2is bent in both the gas phase and solid state. Bending is typically observed for metal ions which possess a lone pair. Here, we investigate which electronic differences cause the bending in complexes lacking lone pairs at the metal atoms. The bent gas-phase geometry of CaCp*2suggests that the bending must have an intramolecularorigin. Geometry optimizations with and without dispersion effects/d-type polarization functions on MCp2and MCp*2gas-phase complexes (M = Ca, Mg) establish that attractive methyl···methyl London dispersion interactions play a decisive role in the bending in CaCp*2. A sufficient polarizability of the metal to produce a shallow bending potential energy curve is a prerequisite but is not the reason for the bending. Concomitant ligand-induced charge concentrations and localizations at the metal atoms are studied in further detail, for which real-space bonding and orbital-based descriptors are used. Low-temperature crystal structures of MgCp*2and CaCp*2were determined which facilitated the identification and characterization of intermolecularpseudo-pregostic interactions, C–H···Ca, in the CaCp*2crystal structure.

Published
2018
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7. Linear MgCp* 2 vs Bent CaCp* 2 : London Dispersion, Ligand-Induced Charge Localizations, and Pseudo-Pregostic C-H···Ca Interactions.

Author

Pal R, Mebs S, Shi MW, Jayatilaka D, Krzeszczakowska JM, Malaspina LA, Wiecko M, Luger P, Hesse M, Chen YS, Beckmann J, and Grabowsky S

Abstract

In the family of metallocenes, MgCp* 2 (Cp* = pentamethylcyclopentadienyl) exhibits a regular linear sandwich structure, whereas CaCp* 2 is bent in both the gas phase and solid state. Bending is typically observed for metal ions which possess a lone pair. Here, we investigate which electronic differences cause the bending in complexes lacking lone pairs at the metal atoms. The bent gas-phase geometry of CaCp* 2 suggests that the bending must have an intramolecular origin. Geometry optimizations with and without dispersion effects/d-type polarization functions on MCp 2 and MCp* 2 gas-phase complexes (M = Ca, Mg) establish that attractive methyl···methyl London dispersion interactions play a decisive role in the bending in CaCp* 2 . A sufficient polarizability of the metal to produce a shallow bending potential energy curve is a prerequisite but is not the reason for the bending. Concomitant ligand-induced charge concentrations and localizations at the metal atoms are studied in further detail, for which real-space bonding and orbital-based descriptors are used. Low-temperature crystal structures of MgCp* 2 and CaCp* 2 were determined which facilitated the identification and characterization of intermolecular pseudo-pregostic interactions, C-H···Ca, in the CaCp* 2 crystal structure.

Published
2018
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