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Article: Resonance raman spectroscopic and density functional theory study of benzoin diethyl phosphate

TitleResonance raman spectroscopic and density functional theory study of benzoin diethyl phosphate
Authors
Issue Date2004
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca
Citation
Journal Of Physical Chemistry A, 2004, v. 108 n. 18, p. 4047-4058 How to Cite?
AbstractRaman spectra of benzoin diethyl phosphate (BDP) have been obtained in resonance with two different electronic states using excitation at 252.7 and 354.7 nm in acetonitrile solvent. Extensive overtone and combination bands of the carbonyl C=O stretching (1700 cm -1) and carbonyl attached ring C=C stretching (1597 cm -1) vibrations were observed in the 252.7 nm spectrum. Density functional theory (DFT) calculations were made to determine the structure and the vibrational modes and frequencies for the ground state of BDP. Vibrational bands observed in the resonance Raman spectra were assigned using the DFT results, and it was found that modes showing a strong enhancement in the Raman spectra were mainly related to the benzoinyl moiety, especially the acetophenone subgroup. This was corroborated by the DFT calculated molecular orbitals. Our results indicate that 354.7 and 252.7 nm excitation corresponds to electronic transitions from the ground state to the nπ* and ππ* states, respectively. We briefly discuss the implications of these results in understanding the mechanism of the BDP deprotection reaction.
Persistent Identifierhttp://hdl.handle.net/10722/68769
ISSN
2015 Impact Factor: 2.883
2015 SCImago Journal Rankings: 1.231
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorChan, WSen_HK
dc.contributor.authorMa, Cen_HK
dc.contributor.authorKwok, WMen_HK
dc.contributor.authorZuo, Pen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2010-09-06T06:07:33Z-
dc.date.available2010-09-06T06:07:33Z-
dc.date.issued2004en_HK
dc.identifier.citationJournal Of Physical Chemistry A, 2004, v. 108 n. 18, p. 4047-4058en_HK
dc.identifier.issn1089-5639en_HK
dc.identifier.urihttp://hdl.handle.net/10722/68769-
dc.description.abstractRaman spectra of benzoin diethyl phosphate (BDP) have been obtained in resonance with two different electronic states using excitation at 252.7 and 354.7 nm in acetonitrile solvent. Extensive overtone and combination bands of the carbonyl C=O stretching (1700 cm -1) and carbonyl attached ring C=C stretching (1597 cm -1) vibrations were observed in the 252.7 nm spectrum. Density functional theory (DFT) calculations were made to determine the structure and the vibrational modes and frequencies for the ground state of BDP. Vibrational bands observed in the resonance Raman spectra were assigned using the DFT results, and it was found that modes showing a strong enhancement in the Raman spectra were mainly related to the benzoinyl moiety, especially the acetophenone subgroup. This was corroborated by the DFT calculated molecular orbitals. Our results indicate that 354.7 and 252.7 nm excitation corresponds to electronic transitions from the ground state to the nπ* and ππ* states, respectively. We briefly discuss the implications of these results in understanding the mechanism of the BDP deprotection reaction.en_HK
dc.languageengen_HK
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpcaen_HK
dc.relation.ispartofJournal of Physical Chemistry Aen_HK
dc.titleResonance raman spectroscopic and density functional theory study of benzoin diethyl phosphateen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1089-5639&volume=108&spage=4047&epage=4058&date=2004&atitle=Resonance+raman+spectroscopic+and+density+functional+theory+study+of+benzoin+diethyl+phosphateen_HK
dc.identifier.emailMa, C:macs@hkucc.hku.hken_HK
dc.identifier.emailPhillips, DL:phillips@hku.hken_HK
dc.identifier.authorityMa, C=rp00758en_HK
dc.identifier.authorityPhillips, DL=rp00770en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/jp036774uen_HK
dc.identifier.scopuseid_2-s2.0-2442654094en_HK
dc.identifier.hkuros90627en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-2442654094&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume108en_HK
dc.identifier.issue18en_HK
dc.identifier.spage4047en_HK
dc.identifier.epage4058en_HK
dc.identifier.isiWOS:000221137600023-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridChan, WS=35067933100en_HK
dc.identifier.scopusauthoridMa, C=7402924979en_HK
dc.identifier.scopusauthoridKwok, WM=7103129332en_HK
dc.identifier.scopusauthoridZuo, P=35068878800en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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