Which DFT factors influence the accuracy of ¹H, ¹³C and ¹⁹⁵Pt NMR chemical shift predictions in organopolymetallic square-planar complexes? New scaling parameters for homo- and hetero-multimetallic compounds and their direct applications

Abstract

Because of their chemical heterogeneity, stereochemical complexity and the presence of heavy atoms involving orbitals with high quantum number L, organopolymetallic complexes require considerable attention within their NMR spectra interpretation....

Triphasic circularly polarized luminescence switch quantum simulation of a topologically chiral catenane

“…32,33 In density functional theory, the quality of the energy-optimized conformations is significantly affected by the choice of the exchange–correlation functionals, 34,35 whose performances are generally ranked by virtue of benchmarks targeting the accurate prediction of X-ray preferential conformations. 36–38 As a consequence of the lack of the single crystal X-ray data for the catenane depicted in Fig. 1, we decided to use its precursor whose structure was deposited in CSD, 39 for our DFT benchmark (Fig.…”

Theory and computation of nuclear shielding

“…55 The accuracy of 1 H, 13 C and 195 Pt NMR chemical shift predictions in organopolymetallic square-planar complexes depends on various factors analyzed by Santoro. 56 Krivdin et al 57 also analyzed stereochemical dependence of substituent g-effects in the 19 F nuclear magnetic shieldings.…”

Mononuclear or Coordination Polymer Complexes? Both Are Possible for 3,6,9-Trioxaundecanedioic Acid

“…1 44-1223/336-033; e-mail: deposit@ccdc.cam.ac.uk), by using the deposition numbers 2268292/2268293/2268294 for the Zn/Co/Mn compounds, respectively. Flack X parameter ------0.020 (6) All the other crystallographic data of the three compounds are reported in the Supplementary Materials.…”

“…Indeed, the spatial organisation and the reactive behaviour of the building blocks are strongly related to the nature, strength and directionality of the inter-and intramolecular interactions. To date, both organic and inorganic chemistries bring to the table a plethora of different possibilities for connecting the subunits of the whole system, ranging from hydrogen bonds [1,2], which are massively employed by nature in biological systems [3], and weak Van der Waals interactions [4] to coordination chemistry [5,6] and even some covalent, but still reversible, interactions [7][8][9][10]. Selecting the right interaction out of such a wide spectrum of possibilities to achieve the desired results can pose a difficult task.…”