The tree graph method of evaluating the local molecular moment is proposed. By applying this method and the molecular moment formula of π-electron energy in the molecular orbital graph theory, a topological method of...The tree graph method of evaluating the local molecular moment is proposed. By applying this method and the molecular moment formula of π-electron energy in the molecular orbital graph theory, a topological method of using the molecular moment to judge the relatively reactive point of even AH is achieved.展开更多
The graph formula for the coefficient α_k of the HMO characteristic polynomial hasbeen obtained by means of the molecular orbital graphic theory, and thus the closedformulas for the homologous conjugated molecule are...The graph formula for the coefficient α_k of the HMO characteristic polynomial hasbeen obtained by means of the molecular orbital graphic theory, and thus the closedformulas for the homologous conjugated molecule are given.展开更多
Just as Tang and Jiang pointed out in ref. [1], the total π-electron energy E<sub>π</sub> of a conjugate molecule is of significance for understanding the stability and aromatic character of molecule or ...Just as Tang and Jiang pointed out in ref. [1], the total π-electron energy E<sub>π</sub> of a conjugate molecule is of significance for understanding the stability and aromatic character of molecule or the reaction route. They also proposed the expanded formula for evaluating E<sub>π</sub> by using molecular moment μ<sub>1</sub>.展开更多
文摘The tree graph method of evaluating the local molecular moment is proposed. By applying this method and the molecular moment formula of π-electron energy in the molecular orbital graph theory, a topological method of using the molecular moment to judge the relatively reactive point of even AH is achieved.
文摘The graph formula for the coefficient α_k of the HMO characteristic polynomial hasbeen obtained by means of the molecular orbital graphic theory, and thus the closedformulas for the homologous conjugated molecule are given.
文摘Just as Tang and Jiang pointed out in ref. [1], the total π-electron energy E<sub>π</sub> of a conjugate molecule is of significance for understanding the stability and aromatic character of molecule or the reaction route. They also proposed the expanded formula for evaluating E<sub>π</sub> by using molecular moment μ<sub>1</sub>.
