Kinolin Türevlerinin Deneysel ve Kuantum Mekaniği Hesaplamalı Teorik NMR Değerlerinin Karşılaştırılması

Theoretical quantum mechanical NMR calculations using HF (Hartree-fock) and density functional theory (DFT) at the B3LYP level have been performed for bromo and methlythio substituted and unsubstituted quinoline derivatives. The predicted NMR values obtained with GIAO method have been compared with experimental 1H, 13C NMR values of quinoline derivatives. The calculated chemical shifts revealed a moderate match to the experimentally observed values of quinoline derivatives.