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Chiroptical Properties, Electronic Structure, and Multicenter Bonding in a Dissymmetric Binuclear Beryllium Alkyl Complex: Be2(C(CH3)2)2


Authors : D. K. Jha

Volume/Issue : Volume 11 - 2026, Issue 4 - April

Google Scholar : https://tinyurl.com/mrx7ah6e

Scribd : https://tinyurl.com/mr4x2m6f

DOI : https://doi.org/10.38124/ijisrt/26apr180

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Abstract : The electronic structure, bonding, and chiroptical signatures of the binuclear beryllium complex Be2(C(CH3)2)2 were characterized using density functional theory (DFT) and topological analysis. The results reveal a remarkably short Be–Be distance of 1.9219 Å with a Mayer bond order (MBO) of 0.705. Topological analysis via the Electron Localization Function (ELF) and Atoms in Molecules (AIM) identifies a framework stabilized by multicentre Be–C–Be interactions rather than a direct metal–metal covalent bond. The simulated UV–Vis and Electronic Circular Dichroism (ECD) spectra exhibit a prominent feature at 362.3 nm, identified through Natural Transition Orbital (NTO) analysis as a metal-cantered σ to σ* excitation with significant charge-transfer character.

Keywords : LOL, ELF, ECD, NTO, AIM, Be-Be Bonds, Organoberyllium, DFT, EDA-NOCV, Chiroptical Property, Cotton Effect.

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The electronic structure, bonding, and chiroptical signatures of the binuclear beryllium complex Be2(C(CH3)2)2 were characterized using density functional theory (DFT) and topological analysis. The results reveal a remarkably short Be–Be distance of 1.9219 Å with a Mayer bond order (MBO) of 0.705. Topological analysis via the Electron Localization Function (ELF) and Atoms in Molecules (AIM) identifies a framework stabilized by multicentre Be–C–Be interactions rather than a direct metal–metal covalent bond. The simulated UV–Vis and Electronic Circular Dichroism (ECD) spectra exhibit a prominent feature at 362.3 nm, identified through Natural Transition Orbital (NTO) analysis as a metal-cantered σ to σ* excitation with significant charge-transfer character.

Keywords : LOL, ELF, ECD, NTO, AIM, Be-Be Bonds, Organoberyllium, DFT, EDA-NOCV, Chiroptical Property, Cotton Effect.

Paper Submission Last Date
30 - April - 2026

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