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A combination of Car-Parrinello molecular dynamics (CPMD) and relativistic calculations based on two-component zeroth order regular approximation spin\u2013orbit Kohn\u2013Sham (2c-ZKS) and four-component Dirac\u2013Kohn\u2013Sham (4c-DKS) Hamiltonians is performed to address the solvent effect (water) on the conformational changes and JPtPt1 coupling. A series of bridged PtIII dinuclear complexes [L1\u2013Pt2(NH3)4(Am)2\u2013L2]n+ (Am = \u03b1\u2013pyrrolidonate and pivalamidate; L = H2O, Cl\u2212, and Br\u2212) are studied. The computed Pt\u2013Pt coupling is strongly dependent on the conformational dynamics of the complexes, which, in turn, is correlated with the trans influence among axial ligands and with the angle N\u2013C\u2013O from the bridging ligands. The J-coupling is decomposed in terms of dynamic contributions. The decomposition reveals that the vibrational and explicit solvation contributions reduce JPtPt1 of diaquo complexes (L1 = L2 = H2O) in comparison to the static gas-phase magnitude, whereas the implicit solvation and bulk contributions correspond to an increase in JPtPt1 in dihalo (L1 = L2 = X\u2212) and aquahalo (L1 = H2O; L2 = X\u2212) complexes. Relativistic treatment combined with CPMD shows that the 2c-ZKS Hamiltonian performs as well as 4c-DKS for the JPtPt1 coupling.<\/jats:p>","DOI":"10.1063\/5.0196853","type":"journal-article","created":{"date-parts":[[2024,3,18]],"date-time":"2024-03-18T10:12:52Z","timestamp":1710756772000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":6,"title":["Dynamic and relativistic effects on Pt\u2013Pt indirect spin\u2013spin coupling in aqueous solution studied by <i>ab\u00a0initio<\/i> molecular dynamics and two- vs four-component density functional NMR calculations"],"prefix":"10.1063","volume":"160","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2712-9571","authenticated-orcid":false,"given":"Patrick R.","family":"Batista","sequence":"first","affiliation":[{"name":"Department of Fundamental Chemistry, Institute of Chemistry, University of S\u00e3o Paulo 1 , Av. 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