Influence of the basis set on the calculation of the absolute 13C shieldings of methyl derivatives (CH3X with X = CH3, CN, NH2, NO2, OH, F) with special emphasis in the cases of X = Cl, Br, SH, SeH, and PH2

Abstract

Influence of the basis set on the calculation of the absolute 13 C shieldings of methyl derivatives (CH 3 X with X 5 CH 3 , CN, NH 2 , NO 2 , OH, F) with special emphasis in the cases of X 5 Cl, Br, SH, SeH, and PH 2 Ibon Alkorta • José Elguero Abstract Within the set of 13 methane derivatives, the best results concerning 13 C absolute shieldings were obtained using the GIAO

A theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles

“…It is a well-known fact that those carbon atoms bearing bromine substituents deviate because relativistic spin-orbit contributions have not been included in the calculations, although −29 ppm is larger than previously reported values. [22][23][24][25] The +5.2 ppm effect observed on C1′ is new and will be also discussed afterwards.…”