Table 1 Comparison of the HOMO-LUMO energy gaps of the chelate structures of [SCH2N4]2− and heavy metal ions from DFT calculations and UV-vis measurements.

From: Single-indicator-based Multidimensional Sensing: Detection and Identification of Heavy Metal Ions and Understanding the Foundations from Experiment to Simulation

 

HOMO-LUMO energy gaps (eV)

DFT calculations

Experimental (λmax/nm)

SCH2N4Cd

2.01

2.17 (570 nm)

SCH2N4Co

2.09

2.12 (585 nm)

SCH2N4Zn

2.29

2.29 (541 nm)

SCH2N4Pb

2.30

2.38 (520 nm)

SCH2N4Cu

2.37

2.30 (540 nm)

SCH2N4Mn

2.42

2.52 (492 nm)

SCH2N4Hg

2.50

2.55 (485 nm)

SCH2N4Ag

2.58

2.55 (487 nm)

SCH2N4Ni

2.73

2.73 (455 nm)

  1. Note: experimental HOMO-LUMO energy gaps = hc/λmax, h = 6.626 × 10−34 J.s, c = 3 × 108 m/s.
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