Performance of revised STO(1M)-3G basis set for prediction of 5-fluorocytosine chemical shifts

Abstract

Nuclear shieldings and chemical shifts of 5-fluorocytosine (5FC) were predicted in the gas phase and DMSO solution modeled by polarizable continuum model using B3LYP density functional and revised STO(1M)-3G basis set. For comparison, eight arbitrary selected basis sets including STO-3G and medium-size Pople-type and larger dedicated Jensen-type ones were applied. The former basis sets were significantly smaller, but the calculated structural parameters, harmonic vibrational frequencies, were very accurate and close to those obtained with larger, polarization-consistent ones. The predicted ¹³ C and ¹ H chemical shieldings of 5FC and cytosine, selected as parent molecule, were acceptable (root mean square for ¹³ C chemical shifts in DMSO of about 5 ppm and less) though less accurate than those calculated with large basis sets, dedicated for prediction of nuclear magnetic resonance parameters.

Keywords: 5-fluorocytosine; 5FC; GIAO NMR; STO(1M)-3G; modified basis sets.