Abstract
Ab initio molecular orbital theory and density functional theory with the 6-31G(d,p) basis set have been used to calculate the structural parameters of a fluorescent photoinduced electron transfer (PET) sensor for cations and its zinc complex. The optimized geometries are compared with the X-ray crystal structures of N-(9-anthracenylmethyl)-N-[(2-pyridinyl)methyl]-2- pyridinemethanamine and [N-(9-anthracenylmethyl)-N-[(2-pyridinyl-κN) methyl]-2-pyridinemethanamine-κN1, κN2]dichlorozinc. Although the X-ray studies are based on solid-phase structures and the computational studies are based on gas-phase structures, comparisons of the data show significant agreement between the two sets of geometric parameters.
| Original language | English |
|---|---|
| Pages (from-to) | 753-757 |
| Number of pages | 5 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 100 |
| Issue number | 5 |
| DOIs | |
| State | Published - 5 Dec 2004 |
Keywords
- Ab initio methods
- Cation sensor
- Fluorescent sensors
- Photoinduced electron transfer
- X-ray crystallography
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De Silva, S. A., Kasner, M., Whitener, M. A., & Pathirana, S. L. (2004). A computational study of a fluorescent photoinduced electron transfer (PET) sensor for cations. International Journal of Quantum Chemistry, 100(5), 753-757. https://doi.org/10.1002/qua.20240