Cooperative Intrinsic Basicity and Hydrogen Bonding Render SmI2More Azaphilic than Oxophilic

Gil Kolin, Renana Schwartz, Daniel Shuster, Dan Thomas Major, Shmaryahu Hoz

Research output: Contribution to journalArticlepeer-review

Abstract

It has been recently shown that SmI2is more azaphilic than oxophilic. Density functional theory calculations reveal that coordination of 1-3 molecules of ethylenediamine is more exothermic by up to 10 kcal/mol than coordination of the corresponding number of ethylene glycol molecules. Taking into account also hydrogen bonds between ligands and tetrahydrofuran doubles this preference. The intrinsic affinity parallels the order of basicity. The cooperativity with the hydrogen bonding makes SmI2more azaphilic than oxophilic.

Original languageEnglish
Pages (from-to)40021-40024
Number of pages4
JournalACS Omega
Volume7
Issue number44
DOIs
StatePublished - 8 Nov 2022

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