Energetics of Carboxylate-Metal Bonds in Polymetallic Rings

Niklas Geue; Tim Renningholtz; George Whitehead; Grigore Timco; Cristina Trujillo Del Valle; Perdita Barran; Richard Winpenny

doi:10.1039/D5CC01911G

Energetics of Carboxylate-Metal Bonds in Polymetallic Rings

Niklas Geue^*, Tim Renningholtz, George Whitehead, Grigore Timco, Cristina Trujillo Del Valle, Perdita Barran^*, Richard Winpenny^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

Using collision-induced dissociation mass spectrometry and density functional theory, we assess the energetics of polymetallic [Cr7NiF8(O2CR)16]- anions in vacuo, showing how the carboxylate influences the ring stability. We find the best correlation with the enthalpic contribution to the computed proton affinity of the isolated carboxylates, demonstrating how the stability of polymetallic rings can be predicted in silico.

Original language	English
Journal	Chemical Communications
DOIs	https://doi.org/10.1039/D5CC01911G
Publication status	Published - 11 Jun 2025

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10.1039/D5CC01911GLicence: CC BY

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title = "Energetics of Carboxylate-Metal Bonds in Polymetallic Rings",

abstract = "Using collision-induced dissociation mass spectrometry and density functional theory, we assess the energetics of polymetallic [Cr7NiF8(O2CR)16]- anions in vacuo, showing how the carboxylate influences the ring stability. We find the best correlation with the enthalpic contribution to the computed proton affinity of the isolated carboxylates, demonstrating how the stability of polymetallic rings can be predicted in silico.",

author = "Niklas Geue and Tim Renningholtz and George Whitehead and Grigore Timco and {Trujillo Del Valle}, Cristina and Perdita Barran and Richard Winpenny",

year = "2025",

month = jun,

day = "11",

doi = "10.1039/D5CC01911G",

language = "English",

journal = "Chemical Communications",

issn = "1359-7345",

publisher = "Royal Society of Chemistry",

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TY - JOUR

T1 - Energetics of Carboxylate-Metal Bonds in Polymetallic Rings

AU - Geue, Niklas

AU - Renningholtz, Tim

AU - Whitehead, George

AU - Timco, Grigore

AU - Trujillo Del Valle, Cristina

AU - Barran, Perdita

AU - Winpenny, Richard

PY - 2025/6/11

Y1 - 2025/6/11

N2 - Using collision-induced dissociation mass spectrometry and density functional theory, we assess the energetics of polymetallic [Cr7NiF8(O2CR)16]- anions in vacuo, showing how the carboxylate influences the ring stability. We find the best correlation with the enthalpic contribution to the computed proton affinity of the isolated carboxylates, demonstrating how the stability of polymetallic rings can be predicted in silico.

AB - Using collision-induced dissociation mass spectrometry and density functional theory, we assess the energetics of polymetallic [Cr7NiF8(O2CR)16]- anions in vacuo, showing how the carboxylate influences the ring stability. We find the best correlation with the enthalpic contribution to the computed proton affinity of the isolated carboxylates, demonstrating how the stability of polymetallic rings can be predicted in silico.

U2 - 10.1039/D5CC01911G

DO - 10.1039/D5CC01911G

M3 - Article

SN - 1359-7345

JO - Chemical Communications

JF - Chemical Communications

ER -

Energetics of Carboxylate-Metal Bonds in Polymetallic Rings

Abstract

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