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The structure of dichlorotris(triphenylphosphine)ruthenium(II): a DFT study of interaction energies and substitution mechanism
- Source :
- Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual), Universidade de São Paulo (USP), instacron:USP
- Publication Year :
- 2021
- Publisher :
- Informa UK Limited, 2021.
-
Abstract
- The structure and substitution energies of dichlorotris(triphenylphosphine)ruthenium(II) complex, [RuCl2(PPh3)3], was computed with ten different methods at the density functional theory level usin...
- Subjects :
- Agostic interaction
Chemistry
General Chemical Engineering
Substitution (logic)
chemistry.chemical_element
General Chemistry
RUTÊNIO
Condensed Matter Physics
Ruthenium
chemistry.chemical_compound
Crystallography
Dichlorotris(triphenylphosphine)ruthenium(II)
Modeling and Simulation
General Materials Science
Density functional theory
Substitution mechanism
Triphenylphosphine
Information Systems
Subjects
Details
- ISSN :
- 10290435 and 08927022
- Database :
- OpenAIRE
- Journal :
- Molecular Simulation
- Accession number :
- edsair.doi.dedup.....ea564f2ec904c95f0d02c9d4e087c08c
- Full Text :
- https://doi.org/10.1080/08927022.2021.1895434