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 |
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Keywords
- Ab initio methods
- Cation sensor
- Fluorescent sensors
- Photoinduced electron transfer
- X-ray crystallography
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A computational study of a fluorescent photoinduced electron transfer (PET) sensor for cations. / Desilva, Saliya; Kasner, Marc; Whitener, Mark; Pathirana, S. L.
In: International Journal of Quantum Chemistry, Vol. 100, No. 5, 05.12.2004, p. 753-757.Research output: Contribution to journal › Article
TY - JOUR
T1 - A computational study of a fluorescent photoinduced electron transfer (PET) sensor for cations
AU - Desilva, Saliya
AU - Kasner, Marc
AU - Whitener, Mark
AU - Pathirana, S. L.
PY - 2004/12/5
Y1 - 2004/12/5
N2 - 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.
AB - 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.
KW - Ab initio methods
KW - Cation sensor
KW - Fluorescent sensors
KW - Photoinduced electron transfer
KW - X-ray crystallography
UR - http://www.scopus.com/inward/record.url?scp=8344222725&partnerID=8YFLogxK
U2 - 10.1002/qua.20240
DO - 10.1002/qua.20240
M3 - Article
AN - SCOPUS:8344222725
VL - 100
SP - 753
EP - 757
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 5
ER -