Structure, Spectra, and DFT Simulation of Nickel Benzazolate Complexes with Tris(2-aminoethyl)amine Ligand

被引：14

作者：

Cerezo, Javier ^{[1
]}

Requena, Alberto ^{[1
]}

Zuniga, Jose ^{[1
]}

Jose Piernas, Maria ^{[2
]}

Dolores Santana, M. ^{[2
]}

Perez, Jose ^{[3
]}

Garcia, Luis ^{[3
]}

机构：

[1] Univ Murcia, Dept Quim Fis, E-30071 Murcia, Spain

[2] Univ Murcia, Dept Quim Inorgan, E-30071 Murcia, Spain

[3] Univ Politecn Cartagena, Dept Ingn Minera Geol & Cartog, Area Quim Inorgan, E-30203 Cartagena, Spain

来源：

INORGANIC CHEMISTRY | 2017年 / 56卷 / 06期

关键词：

INTRAMOLECULAR PROTON-TRANSFER; CHARGE-TRANSFER; CRYSTAL-STRUCTURES; PENTACOORDINATE NICKEL(II); COORDINATION POLYMERS; MAGNETIC-PROPERTIES; BASIS-SETS; STATE; FLUORESCENCE; 2-(2-HYDROXYPHENYL)BENZIMIDAZOLE;

D O I：

10.1021/acs.inorgchem.7b00059

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Benzazolate complexes of Ni(II), [Ni(pbz)(tren)]ClO4 (pbz = 2-(2 '-hydroxyphenyl)-benzimidazole (pbm), 1, 2(2 '-hydroxyphenyl)-benzoxazole (pbx), 2, 2-(2 '-hydroxyphenyl)-benzothiazole (pbt), 3; tren = tris(2-aminoethyl)amine), are prepared by self -assembly reaction and structurally characterized. Theoretical DFT simulations are carried out to reproduce the features of their crystal structures and their spectroscopic and photophysic properties. The three complexes are moderately luminescent at room temperature both in acetonitrile solution and in the solid state, The simulations indicate that the absorption spectrum is dominated by two well-defined transitions, and the electronic density concentrates in three MOs around the benzazole ligands. The Stokes shifts of the emission spectra of complexes 1-3 are determined by optimizing the electronic excited state.

引用

页码：3663 / 3673

页数：11

共 65 条

[1]

[Anonymous], 2001, SAINT VERS 6 22 A

[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].