摘要：We have theoretically investigated two series of cyclometalated Pt（II） complexes, a series [Pt （C, N, N） Cl] and b series [Pt （C, N, Npyrazolyl） Cl]. The geometrical and electronic structures are calculated at the ECP60MWB//6-31G＊（H, C, Cl, N, S） basis set level using DFT method; one-photon absorption （OPA） properties are calculated by using both TDDFT and ZINDO methods and two-photon absorption （TPA） properties are obtained with the ZINDO/SOS method. The resonance integrals parameters （βsp and βd） for Pt are adjusted to -1 and -28.5 eV, respectively, to make max OPA wavelength calculated by ZINDO closest to the experimental data and TDDFT results. The calculated results indicate the molecule 2b （[Pt （Cnaphthyl, N, Npyrazolyl） Cl]） has the biggest potential as outstanding TPA materials because （i） the TPA properties of b series are more outstanding in IR wavelength range, the molecules in b series have good transparencies and possess 1-pyrazolyl-NH that is also available for another metal coordination （e.g., dimerization） and chemical interactions; （ii） when C is CnaphthyI in the C, N, N ligand of cyclometalated Pt（II） complexes, the molecules have the best conjugation effect and the best TPA properties.

摘要：Partial genetically encoded 4-hy-droxybenzylidene-imidazolinone(HBI)-type chromophores are new promising fluorescent probes,which are suitable for imaging and detection of living ***-ever,the lack of infrared chro-mophores hinders the develop-ment *** more than 30 HBI-type chromophores with reg-ular structure modifications were employed and typical spectral redshift change laws and mechanisms were investigated by quantum *** show that both one-photon spectrum(OPS,absorption/emission)and two-photon absorption(TPA)can achieve large redshift via either extending conjugated lengths of frag-3 or enlarging conjugated areas of frag-1 of HBI *** redshifts of all chromophores are highly related to intramolecular charge transfer(ICT),but neutral ones are closely related to the total ICT or electron-accept-ing-numbers of frag-3,and the high correlative factor of anions is the aromaticity of frag-2 *** frag-2 bridge with high aromaticity can open a reverse charge transfer channel in anion relative to neutral,obtaining significant *** on analysis,a new 6-hydroxyl-naphthalene-imidazolinone(HNI)series,which have larger conjugated area in frag-1,are *** OPS and TPA of anionic HNI ones acquire about 76−96 nm and 119−146 nm red-shift relative to traditional HBI series respectively as a *** longest emission of anionic HNI-4 realizes more 244 nm redshift relative to *** work clarifies worthy spectral reg-ularities and redshift mechanisms of HBI-type chromophores and provides valuable design strategy for infrared chromophores synthesis in experiment.