On the origin of the relative stability of Zn(II)NTA and Zn(II)NTPA metal complexes. An insight from the IQA, IQF, and pi-FARMS methods

dc.contributor.authorMangondo, Paidamwoyo
dc.contributor.authorCukrowski, Ignacy
dc.contributor.emailignacy.cukrowski@up.ac.zaen_ZA
dc.date.accessioned2017-03-10T09:19:25Z
dc.date.issued2017-02
dc.description.abstractRelative stability of ZnII complexes with nitrilotriacetic acid (ZnNTA) and nitrilotri-3-propionic acid (ZnNTPA) was investigated. Classical analysis of individual interactions using local indices failed to explain the preferential formation of ZnNTA. This work shows that the preferential formation of ZnNTA is not due to the size of coordination 5-membered rings or the absence of the steric CH--HC contacts, as commonly considered. By combining Interacting Quantum Atoms/Fragments, IQA/IQF-defined properties implemented in the π-FARMS (Preorganized-interacting Fragment Attributed Relative Molecular Stability) method, (i) several measures of ZnII „affinity‟ to NTPA were shown to be consistently greater than to NTA and (ii) larger stability of ZnNTA was attributed to coordinated water molecules. Being smaller, NTA occupies less space around the metal centre. This results in less destabilised Zn–OH2 coordination bonds and preorganization energy of H2O fragments being smaller in ZnNTA. Only by summing preorganization energies (of ligand and water fragments) and binding energy between fragments (using π-FARMS method) we recovered the experimental trend. Importantly, the fundamental origin of all major energy components controlling relative stability of metal complexes was pin-pointed using the π-FARMS method.en_ZA
dc.description.departmentChemistryen_ZA
dc.description.embargo2018-02-28
dc.description.librarianhb2017en_ZA
dc.description.sponsorshipThe National Research Foundation of South Africa (Grant Numbers 87777) and the University of Pretoria.en_ZA
dc.description.urihttp://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1097-461Xen_ZA
dc.identifier.citationMangondo, P & Cukrowski, I 2017, 'On the origin of the relative stability of Zn(II)NTA and Zn(II)NTPA metal complexes. An insight from the IQA, IQF, and pi-FARMS methods', International Journal of Quantum Chemistry, vol. 117, no. 4, e25321, pp. 1-17. DOI: 10.1002/qua.25321.en_ZA
dc.identifier.issn0020-7608 (print)
dc.identifier.issn1097-461X (online)
dc.identifier.other10.1002/qua.25321
dc.identifier.urihttp://hdl.handle.net/2263/59385
dc.language.isoenen_ZA
dc.publisherWileyen_ZA
dc.rights© 2016 Wiley Periodicals, Inc. This is the pre-peer reviewed version of the following article : On the origin of the relative stability of ZnII NTA and ZnII NTPA metal complexes- an insight from the IQA, IQF, and p-FARM S methods, International Journal of Quantum Chemistry, vol. 117, no. 4, pp. 1-17, 2017. doi : 10.1002/qua.25321. The definite version is available at : ttp://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1097-461X.en_ZA
dc.subjectπ-FARMSen_ZA
dc.subjectMethoden_ZA
dc.subjectIQA and IQF methodsen_ZA
dc.subjectRelative stability of metal complexesen_ZA
dc.subjectPreorganization and binding energiesen_ZA
dc.subjectComputational chemistryen_ZA
dc.subjectZnII complexes with nitrilotriacetic acid (ZnNTA)en_ZA
dc.subjectNitrilotri-3-propionic acid (ZnNTPA)en_ZA
dc.subjectInteracting quantum atoms (IQA)en_ZA
dc.subjectInteracting quantum fragments (IQF)en_ZA
dc.titleOn the origin of the relative stability of Zn(II)NTA and Zn(II)NTPA metal complexes. An insight from the IQA, IQF, and pi-FARMS methodsen_ZA
dc.typePostprint Articleen_ZA

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