Insights into the Coordination Behavior of Methyl-Substituted Phosphinic Acids with Actinides

Autor:	Puchakayala Rajani, Aditya Ramesh Sachin, Sivaraman Nagarajan, Cherukuri Venkata Siva Brahmananda Rao, Gopinadhanpillai Gopakumar
Rok vydání:	2022
Předmět:	Inorganic Chemistry Physical and Theoretical Chemistry
Zdroj:	Inorganic Chemistry. 61:13047-13057
ISSN:	1520-510X 0020-1669
DOI:	10.1021/acs.inorgchem.2c01287
Popis:	The electronic structure and complexation behavior of methyl-substituted phosphinic acids with U(VI) and Pu(IV) were explored by applying quantum chemical methods. In contrast to Ingold's classification, our results indicate that the methyl group is electron-withdrawing, reducing the phosphoryl group electron density in substituted phosphinic acids. The magnitude of the computed complexation energy values increases along with the series, PA → MPA → DMPA, and MP → MMP → MDMP, implying an increasing complexation tendency upon methyl group substitution for both U(VI) and Pu(IV) complexes. One of the nitrate groups in UO
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2edab91363ef83454df8e0bcf0074f34 https://doi.org/10.1021/acs.inorgchem.2c01287 Zobrazit plný text záznamu