Chemical Physics Letters, Vol.483, No.1-3, 43-48, 2009
The effect of carbon hybridization and halogen-acceptor type on some calculated NMR data in C-X center dot center dot center dot H-F hydrogen bonds
The effect of carbon hybridization and halogen-acceptor type on some NMR data have been investigated in C-X center dot center dot center dot H-F (X=F-19, Cl-35, Br-81) 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 Delta E, (1h)J(X-H), and (2h)J(X-F) values. The isotropic value of the proton shielding tensor of hydrogen fluoride increases as follows: C(sp) > C(sp(2)) > C(sp(3)). This trend for fluorine of hydrogen fluoride depends on halogen-acceptor type. (C) 2009 Elsevier B.V. All rights reserved.