An insight into improper hydrogen bond of C-H···N type in complexes of chloroform with hydrogen cyanide and its flouro derivative
Abstract
Non-covalent interactions in term of hydrogen bond in complexes of chloroform with hydrogen cyanide and its fluoride derivative were investigated thoroughly by scanning the potential energy surface. The complexes of both examined systems show blue-shift at their most stable geometries. All of systems experience the contraction in C-H bond length at long distances. At specific R N-H distance, the C-H bond of CHCl 3 molecule in complexes with FCN tends to be more blue-shifted than one in connection with HCN counterpart. The SAPT2+ analyses reveal that electrostatic interaction is the major component which stabilizes the C–H···N hydrogen bond, but does not determine the blue shift of C-H stretching frequency following complexation . Remarkably, the obtained results show that the dispersion force plays a crucial role in controlling the shifting of the hydrogen bond.