Abstract
The hydrogen bonding of the dimers of formylhalide has been completely investigated in the present study using density functional theory (DFT), HF and second-order Moller–Plesset Perturbation (MP2) methods with the 6-311++g(d,p) basis set. Four reasonable geometries on the potential energy hypersurface of the dimers of formylhalide system are considered with the global minimum being a cyclic double-hydrogen bonded structure. The optimized geometric parameters and interaction energies for various isomers are estimated. The infrared spectrum frequencies, IR intensities and the vibrational frequency shifts are reported.
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