Linking the Interatomic Exchange-Correlation Energy to Experimental J-Coupling Constants.

ABSTRACT: The main aim of the current work is to find an experimental connection to the interatomic exchange-correlation energy as defined by the energy decomposition method Interacting Quantum Atoms (IQA). A suitable candidate as (essentially) experimental quantity is the nuclear magnetic resonance (NMR) J-coupling constant denoted ³J(H,H'), which a number of previous studies showed to correlate well with QTAIM's delocalization index (DI), which is essentially a bond order. Inspired by Karplus equations, here, we investigate correlations between ³J(H,H') and a relevant dihedral angle in six simple initial compounds of the shape H₃C-YH_n (Y = C, N, O, Si, P, and S), N-methylacetamide (as prototype of the peptide bond), and

SUBMITTER: Alkorta I 

PROVIDER: S-EPMC9869393 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature