Dahanayake, Jayangika N. published the artcileEvaluating electronic structure methods for accurate calculation of 19F chemical shifts in fluorinated amino acids, Category: imidazoles-derivatives, the main research area is electronic structure fluorine 19 shift fluorinated amino acid; DFT; chemical shifts; density functional; fluorinated amino acids; fluorine NMR; fluorolabeling; scaling factors; shielding.
The ability of electronic structure methods (11 d. functionals, HF, and MP2 calculations; two basis sets and two solvation models) to accurately calculate the 19F chem. shifts of 31 structures of fluorinated amino acids and analogs with known exptl. 19F NMR spectra has been evaluated. For this task, BHandHLYP, ωB97X, and Hartree-Fock with scaling factors (provided within) are most accurate. Addnl., the accuracy of methods to calculate relative changes in fluorine shielding across 23 sets of structural variants, such as zwitterionic amino acids vs. side chains only, was also determined This latter criterion may be a better indicator of reliable methods for the ultimate goal of assigning and interpreting chem. shifts of fluorinated amino acids in proteins. MP2 and M062X calculations most accurately assess changes in shielding among analogs. These results serve as a guide for computational developments to calculate 19F chem. shifts in biomol. environments.
Journal of Computational Chemistry published new progress about Density functional theory. 30086-17-0 belongs to class imidazoles-derivatives, name is 5-Fluoro-1H-imidazole, and the molecular formula is C3H3FN2, Category: imidazoles-derivatives.
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem