Theoretical investigation of a "turn-on" fluorescent sensor induced by complexation of mercury(II) ion.
A selective Hg²⁺/Cu²⁺-induced OFF-ON-OFF type of signaling pattern was calculated by density functional theory and time-dependent density functional theory method. Geometries, molecular orbitals, and interaction thermal energies were evaluated at the restricted hybrid Becke's three-parameter exchange functional using 6-31+G(d) basis set and relativistic effective core potentials. The optimized geometric structures are used to perform natural bond orbital (NBO) analysis. The main type of driving force is the electrostatic interactions between the metal ions and the electron-donating oxygen and nitrogen atoms. Maximum absorption spectrums of the complexes are mainly contributed by the HOMO → LOMO transition. The high selectivity of ligand H₂NB for Hg²⁺ results in a "turn-on" fluorescent phenomenon.
College of Chemistry and Chemical engineering, Southeast University, Nanjing, Jiangsu, 211189, People's Republic of China.
Yong
Y
Xia
Zhengjian
Z
Qi
Yueming
Y
Sun
Du
D
Cao
Huanhuan
H
Ling
Fan
F
Yang
Xin
X
Ji
D003198:Computer Simulation; D003300:Copper / Q000737:chemistry; D004735:Energy Transfer; D005456:Fluorescent Dyes / Q000737:chemistry*; D006835:Hydrazones / Q000737:chemistry*; D008024:Ligands; D008628:Mercury / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D009281:Naphthalenes / Q000737:chemistry*; D012545:Schiff Bases / Q000737:chemistry; D013329:Structure-Activity Relationship
D005456:Fluorescent Dyes; D006835:Hydrazones; D008024:Ligands; D009281:Naphthalenes; D012545:Schiff Bases; C530896:bis(2-hydroxyl-naphthalene-carboxaldehyde) benzil dihydrazone; D003300:Copper; D008628:Mercury