The new topological indices A x1 A x3 suggested in our laboratories were applied to the study of structure property relationships between color reagents and their color reactions with yttrium. The ...The new topological indices A x1 A x3 suggested in our laboratories were applied to the study of structure property relationships between color reagents and their color reactions with yttrium. The topological indices of twenty asymmetrical phosphone bisazo derivatives of chromotropic acid were calculated. The work shows that QSPR can be used as a novel aid to predict the molar absorptivities of color reactions and in the long term to be helpful tool in color reagent design. Multiple regression analysis and neural network were employed simultaneously in this study. The results demonstrated the feasibility and the effectiveness of the method.展开更多
By AM1 method, the interactions between 1, 3-N, N′-Bis-4-（4′-nitro benzenediazo） phenyl squaraine （BNBPS） and several oxoacid anions have been studied on the basis of the proposed model. The mechanism of the col...By AM1 method, the interactions between 1, 3-N, N′-Bis-4-（4′-nitro benzenediazo） phenyl squaraine （BNBPS） and several oxoacid anions have been studied on the basis of the proposed model. The mechanism of the color reactions is suggested and the answers to the question of whether or not BNBPS colorates with HCO<sub>3</sub><sup>-</sup>, CO<sub>3</sub><sup>2-</sup>, NO<sub>2</sub><sup>-</sup>, NO<sub>3</sub><sup>-</sup>, etc. are given. It is theoretically predicted that BNBPS might be used as the color reagent for SO<sub>4</sub><sup>2-</sup>.展开更多
文摘The new topological indices A x1 A x3 suggested in our laboratories were applied to the study of structure property relationships between color reagents and their color reactions with yttrium. The topological indices of twenty asymmetrical phosphone bisazo derivatives of chromotropic acid were calculated. The work shows that QSPR can be used as a novel aid to predict the molar absorptivities of color reactions and in the long term to be helpful tool in color reagent design. Multiple regression analysis and neural network were employed simultaneously in this study. The results demonstrated the feasibility and the effectiveness of the method.
基金Project supported by the National Natural Science Foundation of China (Grant No. 29706115)
文摘By AM1 method, the interactions between 1, 3-N, N′-Bis-4-（4′-nitro benzenediazo） phenyl squaraine （BNBPS） and several oxoacid anions have been studied on the basis of the proposed model. The mechanism of the color reactions is suggested and the answers to the question of whether or not BNBPS colorates with HCO<sub>3</sub><sup>-</sup>, CO<sub>3</sub><sup>2-</sup>, NO<sub>2</sub><sup>-</sup>, NO<sub>3</sub><sup>-</sup>, etc. are given. It is theoretically predicted that BNBPS might be used as the color reagent for SO<sub>4</sub><sup>2-</sup>.
