Integrating the theory of quantum chemistry and topological chemistry, this paper proposed an approach to construct the topological-quantum bond adjacency matrix of Y＝O (Y represents C or N) bond. Based on the eigenvalues of this bond adjacency matrix, three topological-quantum parameters such as molecular orbital energy, atomic charge and bond order were calculated according to quantum chemistry principle. These parameters were correlated to the UV absorption energy, infrared spectroscopy stretching vibration frequency of organic compounds containing C＝O or N＝O group and the nucleophilic addition reaction rate on the site of C＝O in aldehydes and ketones. Good quantitative structure-property relationship models were obtained.

Key words: topological-quantum approach, UV absorption energy, infrared spectroscopy stretching vibration frequency, nucleophilic addition, quantitative structure-property relationship