Photoelectron spectroscopic (PE) spectra of PAN and PPN molecules
Li, YM; Li, HY; Sun, Q; Wang, DX
AbstractThe photoelectron spectroscopic spectra ( PES) of two important atmospheric pollutants, peroxyacetyl nitrate (PAN) and peroxypropionyl nitrate (PPN), are reported. To assign the PES of the molecules both HF and OVGF (outer valence green function) methods have been performed. Moreover, the molecular geometries of the two compounds have been optimized. There are two separate peaks in the low energy region of PES (11.42 eV and 12.07 eV for PAN, 11.08 eV and 11.79 eV for PPN) resulted from respective ionizations of the electrons of the HOMO and the SHOMO, which have dominant contributions of the NO2 group in the molecules. The first ionization energy 11.08 eV) of PPN is lower than that (11.42 eV) of PAN, which shows that PPN possesses more potent bioactivity than PAN, which is attributed to the electron donating action of the increasing "CH2" group.
KeywordPan Ppn Heipe Spectrum Ab Initio Ovgf Calculation
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WOS IDWOS:000188245700029
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Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Corresponding AuthorLi, YM
Affiliation1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Hefei 230031, Peoples R China
2.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Beijing 100080, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100080, Peoples R China
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Li, YM,Li, HY,Sun, Q,et al. Photoelectron spectroscopic (PE) spectra of PAN and PPN molecules[J]. ACTA CHIMICA SINICA,2003,61(9):1492-1495.
APA Li, YM,Li, HY,Sun, Q,&Wang, DX.(2003).Photoelectron spectroscopic (PE) spectra of PAN and PPN molecules.ACTA CHIMICA SINICA,61(9),1492-1495.
MLA Li, YM,et al."Photoelectron spectroscopic (PE) spectra of PAN and PPN molecules".ACTA CHIMICA SINICA 61.9(2003):1492-1495.
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