The effect of carbon hybridization and halogen-acceptor type on some calculated NMR data in C−X⋯H−F hydrogen bonds

The effect of carbon hybridization and halogen-acceptor type on some NMR data have been investigated in C−X⋯H−F (X = 19F, 35Cl, 81Br) hydrogen bonds at B3LYP/6-311++G(d,p), PBE1KCIS/6-311++G(d,p) and MP2/6-311++G(d,p) levels of theory. In these complexes, halomethanes, haloethylenes and haloacetylenes are considered as proton acceptor and HF as the proton donor. Unlike ΔE, 1hJX–H, and 2hJX–F values. The isotropic value of the proton shielding tensor of hydrogen fluoride increases as follows: C(sp) > C(sp2) > C(sp3). This trend for fluorine of hydrogen fluoride depends on halogen-acceptor type.