Abstract: The maximum overlap method was used to study the relationship between the spectral properties and molecular structure in the halomethanes. Based on the theoretical analysis and comparative studies, the excellent linear relationship between the s-character of carbon in carbon-hydrogen bond and the NMR spin-spin coupling constants, nuclear quadrupole coupling constants were obtained. The results are in good agreement with the experimental values.

Key words: Maximum overlap method, Orbital characters, NMR spin-spin coupling constants, Nuclear quadrupole coupling constants