2026-10-12T03:12:42Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33990920 2026-09-24T21:04:29Z category_1 category_4 category_14 category_19 category_21 category_873 portal_63 item_type_3 month_year_09_2026

Intermolecular Methyl-to-Magnesium Bonds in Organomagnesium Aggregates Hangyu Zhou (1683853) Zixuan Wang (35190) Qingzhong Li (580013) Steve Scheiner (1448626) Biophysics Biochemistry Molecular Biology Pharmacology Biotechnology Chemical Sciences not elsewhere classified strongest interaction arises quantum calculations probe electrostatic interaction furnishes magnesium donation represents memgx ]< sub 2 </ sub magnesium bonds type aggregates prior dimerization noncovalent bond model system methyl c latter grows largest component intermolecular methyl intermolecular bonds fairly strong electron donor also tested Using MgMe₂ as a model system, quantum calculations probe the propensity of the methyl C of one molecule to form a noncovalent bond with the Mg of another. Also tested is the effect of halogenation of each molecule, and how its prior dimerization to [MeMgX]₂, which contains a square (Mg₂X₂), core affects its participation in a C···Mg bond with another molecule. These intermolecular bonds can be fairly strong, some exceeding 80 kJ mol^–1. The strongest interaction arises when dimeric [MgMe₂]₂ serves as the electron donor and is paired with an organomagnesium halide electron acceptor. This strength is magnified as the halogen of the latter grows in size: F < Cl < Br < I. The electrostatic interaction furnishes the largest component, followed by polarization and dispersion in that order. Intermolecular methyl-to-magnesium donation represents a genuine magnesium bond important to the organization of Schlenk-type aggregates. 2026-09-24T00:00:00Z Dataset Dataset 10.1021/acs.organomet.6c00267.s001 https://figshare.com/articles/dataset/Intermolecular_Methyl-to-Magnesium_Bonds_in_Organomagnesium_Aggregates/33990920 CC BY-NC 4.0