Predicting 195Pt NMR Chemical Shifts in Water‐Soluble Inorganic/Organometallic Complexes with a Fast and Simple Protocol Combining Semiempirical Modeling and Machine Learning

Water‐soluble Pt complexes are the key components in medicinal chemistry and catalysis. The well‐known cisplatin family of anticancer drugs and industrial hydrosylilation catalysts are two leading examples. On the molecular level, the activity mechanisms of such complexes mostly involve changes in t...

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Veröffentlicht in:	Chemphyschem 2023-06, Vol.24 (11), p.n/a
Hauptverfasser:	Ondar, Evgeniia E., Polynski, Mikhail V., Ananikov, Valentine P.
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysis Chemical equilibrium chemical shift Machine learning machine learning models Model accuracy Molecular structure Nitrogen dioxide NMR spectroscopy Pt complexes QTAIM semiempirical calculations Workflow
Online-Zugang:	Volltext
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