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Titolo:
FT-Raman, FT-IR and normal-mode analysis of carcinogenic polycyclic aromatic hydrocarbons. Part I - a density functional theory study of benzo(a)pyrene (BaP) and benzo(e)pyrene (BeP)
Autore:
Chiang, HP; Mou, B; Li, KP; Chiang, P; Wang, D; Lin, SJ; Tse, WS;
Indirizzi:
Univ Massachusetts, Dept Chem, Lowell, MA 01854 USA Univ Massachusetts Lowell MA USA 01854 s, Dept Chem, Lowell, MA 01854 USA Natl Taiwan Ocean Univ, Inst Optoelect Sci, Keelung, Taiwan Natl Taiwan Ocean Univ Keelung Taiwan st Optoelect Sci, Keelung, Taiwan Acad Sinica, Inst Phys, Taipei, Taiwan Acad Sinica Taipei TaiwanAcad Sinica, Inst Phys, Taipei, Taiwan Hsiuping Inst Technol, Taichung, Taiwan Hsiuping Inst Technol Taichung Taiwan ng Inst Technol, Taichung, Taiwan
Titolo Testata:
JOURNAL OF RAMAN SPECTROSCOPY
fascicolo: 1, volume: 32, anno: 2001,
pagine: 45 - 51
SICI:
0377-0486(200101)32:1<45:FFANAO>2.0.ZU;2-W
Fonte:
ISI
Lingua:
ENG
Soggetto:
BENZOPYRENE; RAT; CYTOCHROME-P-450; IDENTIFICATION; METABOLITES; MICROSOMES; SURFACE; BENZENE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
39
Recensione:
Indirizzi per estratti:
Indirizzo: Li, KP Univ Massachusetts, Dept Chem, Lowell, MA 01854 USA Univ Massachusetts Lowell MA USA 01854 Chem, Lowell, MA 01854 USA
Citazione:
H.P. Chiang et al., "FT-Raman, FT-IR and normal-mode analysis of carcinogenic polycyclic aromatic hydrocarbons. Part I - a density functional theory study of benzo(a)pyrene (BaP) and benzo(e)pyrene (BeP)", J RAMAN SP, 32(1), 2001, pp. 45-51

Abstract

In the mechanistic study of the oxygenation of polycyclic aromatic hydrocarbons (PAHs) by mixed-function oxidase, we employed hemoglobin (Hb) as a model compound for cytochrome P450. We found that the relative intensities ofseveral Raman peaks of benzo(a)pyrene (BaP) and benzo(e)pyrene (BeP) in the region between 600 and 1600 cm(-1) are significantly enhanced by the oxygenated Hb but not by the deoxygenated Hb. This seems to indicate that theseaffected vibrations could be the modes involved in PAH epoxidation by the heme-bound oxygen. Density functional theoretical calculations were carriedout using a commercially available software package. The DN** basis set appears to give the most satisfactory results. The difference in wave numbersbetween observed and calculated wave numbers is estimated to be <20 cm(-1). Peak assignment through animation shows that all these heme-bound oxygen-affected modes are in-plane vibrations. This seems to indicate that BaP molecules, in forming the activated complexes, are more likely vibrating in-plane than out-of-plane, In other words, BaP molecules may diffuse out of theheme pocket without interaction if their vibrations do not enhance orbitaloverlapping with the heme-bound oxygen molecules. Copyright (C) 2001 John Wiley & Sons, Ltd.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 05/04/20 alle ore 03:32:05