ABSTRACT
Abstract ................................................................................................. 370 24.1 Introduction ................................................................................ 370 24.2 Experimental Part ....................................................................... 371 24.3 Results and Discussions ............................................................. 372 24.3.1 Comformers and Rotational Barriers ........................... 372 24.3.2 NMR 1H and 13C Chemical Shifts ................................ 374 24.4 Conclusions ................................................................................ 376 Keywords .............................................................................................. 377 References ............................................................................................. 377
ABSTRACT
Results of the DFT and MP2 theoretical investigation of 2-pyridin-2-yl1H-benzimidazole intramolecular dynamics are presented. Structural parameters of 2-pyridin-2-yl-1H-benzimidazole conformers were obtained by these methods; barriers of internal rotation were estimated. GIAO-calculated NMR chemical shifts (1H and 13C) as obtained at various computational levels are reported for the 2-pyridin-2-yl1H-benzimidazole conformers. Comparative analysis of experimental and computer NMR spectroscopy results revealed that the GIAO method with B3LYP/6-31G(d,p) level of theory and the PCM approach can be used to estimate the NMR 1H and 13C spectra parameters of the 2-pyridin-2-yl-1H-benzimidazole.
