Calculation of ۱۳C NMR parameters of ۳-anilino-۲-nitrobenzo[b]thioph enes and Comparison with experimental

The last decade h s seen significant impro vements in both theoretical techniques in the field of quant um chemistry and in co mputer hardware that allow us to ca lculate accu rate magnet ic, as well as other properties of mo lecules [۵-۶]. The calcu lation of N MR shielding constants using ab initio techniques has become a ch allenging a nd important problem, because NMR spectroscopy is o ne of the mo st sensitive probes of m olecular structures and electronic s tates. A nu mber of pap ers have recently appeared in the literature concerning the calculation of NMR chemical shift (c.s.) by quantum-chemistry methods [۱-۳].

کلیدواژه ها:

DFT ، ۱۳C NMR ، N MR ، thiophenes