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Article: Time-Resolved Resonance Raman and Density Functional Study of the Radical Cation of Chlorpromazine
Title | Time-Resolved Resonance Raman and Density Functional Study of the Radical Cation of Chlorpromazine |
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Authors | |
Issue Date | 2000 |
Publisher | American Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca |
Citation | Journal Of Physical Chemistry A, 2000, v. 104 n. 18, p. 4140-4148 How to Cite? |
Abstract | We have obtained a resonance Raman spectrum of the radical cation of promazine. We have also carried out density functional theory calculations to find the structures, hyperfme coupling constants (hfcc's), spin densities, and vibrational frequencies for the ground electronic states of the neutral chlorpromazine molecule and its radical cation. Preliminary vibrational assignments were made for all of the observed bands in the resonance Raman spectrum of the radical cation of chlorpromazine and in the FT-Raman spectrum of the neutral chlorpromazine molecule. Our results indicate that the radical cation of chlorpromazine has a nonplanar structure similar to that of the radical cation of promazine. However, the chlorine atom at the 2 position in chlorpromazine appears to noticeably change the hfcc's and spin densities of the radical cation compared to the radical cation of promazine. This is possibly due to conjugation and/or through-bond interactions of the chlorine atom with the central-ring heterocycle. |
Persistent Identifier | http://hdl.handle.net/10722/167344 |
ISSN | 2023 Impact Factor: 2.7 2023 SCImago Journal Rankings: 0.604 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Pan, D | en_US |
dc.contributor.author | Shoute, LCT | en_US |
dc.contributor.author | Phillips, DL | en_US |
dc.date.accessioned | 2012-10-08T03:05:52Z | - |
dc.date.available | 2012-10-08T03:05:52Z | - |
dc.date.issued | 2000 | en_US |
dc.identifier.citation | Journal Of Physical Chemistry A, 2000, v. 104 n. 18, p. 4140-4148 | en_US |
dc.identifier.issn | 1089-5639 | en_US |
dc.identifier.uri | http://hdl.handle.net/10722/167344 | - |
dc.description.abstract | We have obtained a resonance Raman spectrum of the radical cation of promazine. We have also carried out density functional theory calculations to find the structures, hyperfme coupling constants (hfcc's), spin densities, and vibrational frequencies for the ground electronic states of the neutral chlorpromazine molecule and its radical cation. Preliminary vibrational assignments were made for all of the observed bands in the resonance Raman spectrum of the radical cation of chlorpromazine and in the FT-Raman spectrum of the neutral chlorpromazine molecule. Our results indicate that the radical cation of chlorpromazine has a nonplanar structure similar to that of the radical cation of promazine. However, the chlorine atom at the 2 position in chlorpromazine appears to noticeably change the hfcc's and spin densities of the radical cation compared to the radical cation of promazine. This is possibly due to conjugation and/or through-bond interactions of the chlorine atom with the central-ring heterocycle. | en_US |
dc.language | eng | en_US |
dc.publisher | American Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca | en_US |
dc.relation.ispartof | Journal of Physical Chemistry A | en_US |
dc.title | Time-Resolved Resonance Raman and Density Functional Study of the Radical Cation of Chlorpromazine | en_US |
dc.type | Article | en_US |
dc.identifier.email | Phillips, DL:phillips@hku.hk | en_US |
dc.identifier.authority | Phillips, DL=rp00770 | en_US |
dc.description.nature | link_to_subscribed_fulltext | en_US |
dc.identifier.doi | 10.1021/jp992196z | - |
dc.identifier.scopus | eid_2-s2.0-0001423491 | en_US |
dc.identifier.hkuros | 51193 | - |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-0001423491&selection=ref&src=s&origin=recordpage | en_US |
dc.identifier.volume | 104 | en_US |
dc.identifier.issue | 18 | en_US |
dc.identifier.spage | 4140 | en_US |
dc.identifier.epage | 4148 | en_US |
dc.identifier.isi | WOS:000087003100003 | - |
dc.publisher.place | United States | en_US |
dc.identifier.scopusauthorid | Pan, D=7202085030 | en_US |
dc.identifier.scopusauthorid | Shoute, LCT=6701331171 | en_US |
dc.identifier.scopusauthorid | Phillips, DL=7404519365 | en_US |
dc.identifier.issnl | 1089-5639 | - |