comparison of experimental and theoretical results of 13c nmr for 1- (benzothiazolylamino) methyl-2-naphthol product prepared by catalysis of nh3 (ch2) 5nh3bicl5

In recent years, density functional theory (dft) calculations has been increasingly used in laboratory studies, and it has found that, these studies have helped to the chemist in many cases. also a simple, efficient and green procedure for synthesis 1-(benzothiazolylamino)methyl-2-naphthol derivatives via one-pot three-component condensation of aromatic aldehydes, β-naphthol and 2-aminobenzothiazole has been studied by using a novel hybrid catalystnh3(ch2)5nh3bicl5 under solvent-free conditions at 100 °c. this method has several advantages such as operational simplicity, recyclability of catalyst, easy workup, shortreaction time and excellent yields. [1] in the present work, we compare experimental and theoretical study of 13cnmr on 1- (benzothiazolylamino) methyl-2-naphthol product prepared by catalysis of nh3 (ch2) 5nh3bicl. the results was calculated by b3lyp/6-31g, b3lyp/6-31g(d) and b3lyp /6-31+g(d,p) basis sets using gaussian 09 w. 13c nmr parameters were calculated with a single-point calculation. these basis sets were selected due to previously calculations giving good agreement between experimentally measured and calculated chemical shifts.[2] the calculated 13c nmr shifts of the b3lyp/6-31g(d) basis set showed excellent agreement ( around 86%) with experimental data.