Analysis of 2D Maps Based on Similarity in DFT-Calculated vs Experimental 13C–15N Spin Couplings for a Representative Sample of Conformationally Rigid and Structurally Fixed Nitrogen-Containing Organic Compounds

In this work, we carried out an extended verification of the 13C–15N spin–spin coupling constants as a new structural indicator nitrogen-containing organic compounds. regard, performed quantum-chemical calculation (B3LYP with basis set 6-311++G(2df,2p)) for representative sample 193 couplings currently known literature experimental data on them in conformationally rigid and structurally fixed Comparison theoretical ones shows statistically significant good to excellent agreement. A parallel analysis variability calculated values spin bonds within groups related compounds turned be practically useful. The approach developed can used quite reasonably determine signs 13C–15N. It also provide important additional information assigning 13C peaks cases where cannot done using standard NMR spectroscopy techniques.