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论文类型：期刊论文

发表时间：2013-06-01

发表刊物：JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

收录刊物：SCIE、EI、Scopus

卷号：10

期号：6

页面范围：1477-1482

ISSN号：1546-1955

关键字：Excited-State; Luminescent; Coordination Bond; TDDFT; Frontier Orbitals; Infrared Spectra

摘要：The density functional theory (DFT) and time-dependent density functional theory (TDDFT) have been carried out to investigate luminescent property of [Zn5Cl4(BBTA)(3)]. The frontier molecular orbitals and electronic configuration of the MOF [Zn5Cl4(BBTA)(3)] have been calculated using DFT. The results shown that the luminescent mechanism in the nature of the [Zn5Cl4(BBTA)(3)] should be the ligand-to-ligand charge transfer (LL'CT) and the transition from HOMO to LUMO be delocalized excitation. The geometric structures of the electronically excited state of the [Zn5Cl4(BBTA)(3)] was optimized using the TDDFT method. The Zn1-N1 and Zn2-N2 coordination bonds were strengthened in the electronically excited state which is confirmed by the bond length, bond order and the stretching vibration frequency of the Zn1-N1 and Zn2-N2 bonds. Combined with luminescent mechanism, we further explained that the Zn1-N1 and Zn2-N2 bonds strengthening in the electronically excited state can promote the luminescent of the [Zn5Cl4(BBTA)(3)].