Navigating through the coordination preferences of heavy alkaline earth metals: Laying the foundations for 223Ra- and 131/135mBa-based targeted alpha therapy and theranostics of cancer

Keywords

Radium

Barium

Binding energy

Chelator

Energy decomposition analysis

Thermodynamics

Abbreviations1,2-HOPO

2-Hydroxypyridine 1-oxide

2,3-HOPO

3-Hydroxy-2-pyridone

3,4-HOPO

3-Hydroxy-4-pyridone

ADF

Amsterdam Density Functional

COSMO

Conductor like Screening Model

DFT

Density Functional Theory

EDA

Energy Decomposition Analysis

EMA

European Medicines Agency

FDA

Food and Drug Administration

HSAB

Hard and Soft Acids and Bases

NMR

Nuclear Magnetic Resonance

NOCV

Natural Orbitals for Chemical Valence

PBE

Perdew-Burke-Ernzerhof

SPECT

Single Photon Emission Computed Tomography

TAT

Targeted Alpha Therapy

TSP

3-(Trimethylsilyl)propionic acid sodium salt

TZ2P

Triple-ζ with two sets of polarization functions

ZORA

Zeroth Order Regular Approximation

Data availability

Data will be made available on request.

© 2024 The Authors. Published by Elsevier Inc.

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