Abstract
The results of a theoretical study concern with the question of how carbon hybridization affects coupling constants across 13CX⋯35Cl19F (X=19F, 35Cl, 79Br) dihalogen bond are demonstrated in the present work. The NMR calculations are performed at B3LYP/aug-cc-pVTZ and PBE0/aug-cc-pVTZ levels. Here, halomethanes, haloethylenes and haloacetylenes are considered as halogen acceptor and ClF as halogen donor. Similar to |ΔE|, 1XJXCl and |2XJXF| (with the exception of |2XJClF|) increase as follows: C(sp3)>C(sp2)>C(sp). An opposite order is observed for 1JClF. Also, the changes of |2XJClF| are negligible and irregular.
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