Investigations of the molecule-structure-factors influences on the first hyperpolarizabilities of the organic molecules

The molecule - structure - factors influences, including the positive/negat ive charge influence, the conjugated st - electron number influence, the co njugated pi - atom influence, the linking influence and the donor/acceptor influence, on the beta - values have been studied. The molecule transition energy v(a) has been firstly introduced to link the above five influences. A linear function group and a net - like graph for describing the linear re lationship between the beta - values and v(a) have been obtained containing all of five influences, from which one could find the key factor to influe nce on the beta - values and obtain desired maximum beta - value for each i nfluence. So the graph gives out a new idea and opens a new way to design a nd synthesize new organic molecules with high beta - values.