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Enhancement of metal-binding affinity for Cu+/Cu2+ complexes by hydrogen bond network

Motahari, A ; Sharif University of Technology | 2024

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  1. Type of Document: Article
  2. DOI: 10.1002/poc.4571
  3. Publisher: 2024
  4. Abstract:
  5. Using density functional theory, polyols were used as model ligands for Cu+/Cu2+ complexes to study the role of the hydrogen bond network on the metal binding affinity. In addition to the gas phase studies, the calculations were performed in 1-decanol and DMSO solvents. The Cu2+ complexes were the most stable complexes with the highest bond dissociation energies (BDE). The presence of three H-bonds in the first shell increased BDE values up to 17.99 and 57.07 kcal/mol for Cu+ and Cu2+ complexes in the gas phase, respectively, whereas the presence of another three H-bonds in the second shell increased BDE values up to 7.27 and 24.35 kcal/mol for Cu+ and Cu2+ complexes in the gas phase, respectively. Therefore, this H-bond network caused, for example, a more stable Cu+ complex with a formation constant of 1.4 × 1017 times. The natural bond orbital (NBO), atoms in molecules (AIM), and reduced density gradient (RDG) analyses showed that the intramolecular hydrogen bond network led to the enhancement of metal-binding affinity. © 2023 John Wiley & Sons, Ltd
  6. Keywords:
  7. AIM ; Metal complex ; Metal-binding affinity ; NBO ; Binding energy ; Complex networks ; Complexation ; Gases ; Metal complexes ; Atoms in Molecules ; Bond dissociation energies ; Density-functional-theory ; Energy value ; Gas-phases ; Hydrogen bond networks ; Metal binding affinity ; Natural bond orbital ; Copper compounds
  8. Source: Journal of Physical Organic Chemistry ; Volume 37, Issue 1 , 2024 ; 08943230 (ISSN)
  9. URL: https://www.sciencedirect.com/org/science/article/abs/pii/S0894323023002692