Recently,the structures and NLO properties of phenalenyl(PLY)and its derivatives are investigated by our group[1-3],in which the introduction of the Li3O an
Usually,the NICS values of 1.0 (A) above the center that serves as the NICS probe to estimate the aromaticity of planar or nearly planar π-conjucted molecu
To explore the relat ionship between the intra-and inter-molecular charge transfer and nonlinear opt ical property,two molecules(2 and 22)are designed by bo
Morse/long-range(MLR)potential energy function is a very flexible form which explicitly incorporates the theoretically predicted inverse-power-sum long-rang
With DFT and TD-DFT approaches,the following aspects(molecular geometry,electronic structure,intramolecular charge transfer,light harvesting efficiency,and