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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Xu, Yao Ruan, Wen-Juan Zhang, Ying-Hui Zhao, Li-Hong |
| Description | Country affiliation: China Author Affiliation: Zhang YH ( Department of Chemistry, Nankai University, 94 Weijin Road, Tianjin 300071, China. zhangyhi@nankai.edu.cn) |
| Abstract | DFT and TDDFT calculations with density functionals (PBE1PBE, B3LYP, and PBEPBE) have been employed in a study of HCl-acidified diacids of a series of meso-phenylporphyrins. This study aims to clarify the influence of conformational distortion, meso-phenyl substituents, and counterion Cl- on absorption spectra of porphyrin derivatives. Calculations indicate that all three factors increase the MO's level and decrease the Gouterman HOMO-LUMO gap; this, further, brings about the redshift of absorption band. In comparison with experimental methods, the PBE1PBE method produces a more credible description of UV-vis spectra than other two methods. TDDFT calculation with the PBE1PBE method indicates that the electronic effect of the meso-phenyl group is dominant for the spectral redshift of porphyrin diacid series as observed in zinc porphyrins. The redshift of the B band of porphyrin diacids is primarily caused by an electron-donating effect of the meso-phenyl group, whereas the Q band is more sensitive to the π electron delocalization effect. The counterion is indispensable in a theoretical study of electronic and spectral structure of porphyrin diacids. |
| ISSN | 13861425 |
| Issue Number | 5 |
| Volume Number | 79 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2011-09-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Acids Chemistry Models, Theoretical Porphyrins Zinc Electronics Models, Molecular Molecular Conformation Molecular Structure Quantum Theory Spectrophotometry, Ultraviolet Thermodynamics Journal Article Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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