Chinese Journal of Chemical Engineering, volume 28, issue 2, pages 532-540
A DFT and TD-DFT study on electronic structures and UV-spectra properties of octaethyl-porphyrin with different central metals(Ni, V, Cu, Co)
Publication type: Journal Article
Publication date: 2020-02-01
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 3.8
ISSN: 10049541
General Chemistry
Biochemistry
General Chemical Engineering
Environmental Engineering
Abstract
In this work, the octaethyl-porphyrins with different central metals (M-OEP, M = Ni, VO, Cu, Co) were used to investigate the ground-state molecular structure, electron distribution and UV-spectra properties on molecular level by density functional theory (DFT). The results showed that the calculation structure parameters of metalloporphyrins agreed well with the experimental value. According to the Natural Bond Orbital (NBO) analysis, the charge distribution of different metalloporphyrins was found that the charge values of the central metal M decreased with the order of VO < Ni < Co < Cu, while the bonding strength between M and the coordinating atom N was VO > Ni > Co > Cu. At the same time, the frontier molecular orbital calculations showed that the SOMO energy of VO (OEP) molecules in the open-shell system was higher than that of Co (OEP) and Cu (OEP), which means that its UV absorption characteristic peak would be red-shifted. In addition, the IEFPCM model of Time-dependent Density functional theory (TD-DFT) was further utilized to simulate the four substance in toluene solution: Co (OEP), Ni (OEP), Cu (OEP) and VO (OEP), and the Soret band peaks were calculated respectively as: 382 nm, 383 nm, 391 nm and 401 nm. Furthermore, the quantitative simulation analysis of metalloporphyrins was combined with experimental data. It could be found that the location rules of the four kinds of metalloporphyrins calculated absorption characteristic peaks were consistent with the experimental ones, and the relative errors of each peak were within 3%. These methods used above provide a theoretical path for analyzing and identifying unknown porphyrin compounds in petroleum.
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Wang X. et al. A DFT and TD-DFT study on electronic structures and UV-spectra properties of octaethyl-porphyrin with different central metals(Ni, V, Cu, Co) // Chinese Journal of Chemical Engineering. 2020. Vol. 28. No. 2. pp. 532-540.
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Wang X., Li S., Zhao, L., Xu C., Gao J. A DFT and TD-DFT study on electronic structures and UV-spectra properties of octaethyl-porphyrin with different central metals(Ni, V, Cu, Co) // Chinese Journal of Chemical Engineering. 2020. Vol. 28. No. 2. pp. 532-540.
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TY - JOUR
DO - 10.1016/j.cjche.2019.07.008
UR - https://doi.org/10.1016%2Fj.cjche.2019.07.008
TI - A DFT and TD-DFT study on electronic structures and UV-spectra properties of octaethyl-porphyrin with different central metals(Ni, V, Cu, Co)
T2 - Chinese Journal of Chemical Engineering
AU - Wang, Xiao-Qin
AU - Li, Shiyi
AU - Zhao,, Liang
AU - Xu, Chunming
AU - Gao, Jinsen
PY - 2020
DA - 2020/02/01 00:00:00
PB - Chemical Industry Press
SP - 532-540
IS - 2
VL - 28
SN - 1004-9541
ER -
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@article{2020_Wang,
author = {Xiao-Qin Wang and Shiyi Li and Liang Zhao, and Chunming Xu and Jinsen Gao},
title = {A DFT and TD-DFT study on electronic structures and UV-spectra properties of octaethyl-porphyrin with different central metals(Ni, V, Cu, Co)},
journal = {Chinese Journal of Chemical Engineering},
year = {2020},
volume = {28},
publisher = {Chemical Industry Press},
month = {feb},
url = {https://doi.org/10.1016%2Fj.cjche.2019.07.008},
number = {2},
pages = {532--540},
doi = {10.1016/j.cjche.2019.07.008}
}
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Wang, Xiao-Qin, et al. “A DFT and TD-DFT study on electronic structures and UV-spectra properties of octaethyl-porphyrin with different central metals(Ni, V, Cu, Co).” Chinese Journal of Chemical Engineering, vol. 28, no. 2, Feb. 2020, pp. 532-540. https://doi.org/10.1016%2Fj.cjche.2019.07.008.