ArticleJournal of molecular modeling2013
Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study.
Article in Journal of molecular modeling, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation.Journal of molecular modeling · 2020Article
- Exploration of selected electronic characteristics of half-sandwich organoruthenium(II) β-diketonate complexes.Journal of molecular modeling · 2018Article
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3 authors.
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Abstract
In the study behavior of molecular electrostatic potential, averaged local ionization energy, and reaction electronic flux along the reaction coordinate of hydration process of three representative Ru(II) and Pt(II) complexes were explored using both post-HF and DFT quantum chemical approximations. Previously determined reaction mechanisms were explored by more detailed insight into changes of electronic properties using ωB97XD functional and MP2 method with 6-311++G(2df,2pd) basis set and CCSD/6-31(+)G(d,p) approach. The dependences of all examined properties on reaction coordinate give more detailed understanding of the hydration process.
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