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Article: Vibrational studies of ground state 4-dimethylaminobenzonitrile (DMABN) and its ring deuterated isotopomer DMABN-d 4

TitleVibrational studies of ground state 4-dimethylaminobenzonitrile (DMABN) and its ring deuterated isotopomer DMABN-d 4
Authors
Issue Date2001
PublisherRoyal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/pccp
Citation
Physical Chemistry Chemical Physics, 2001, v. 3 n. 12, p. 2424-2432 How to Cite?
AbstractIR and Raman spectra of DMABN (4-dimethylaminobenzonitrile) and its ring deuterated isotopomer DMABN-d 4 have been measured. Hartree-Fock (HF/6-31G*) and density function theory (DFT, B3LYP/6-31G*) ab initio calculations have been performed to interpret the observed vibrational spectra and isotopic shifts. Assignments of several controversial bands have been made. A large change of vibrational composition and mode pattern upon ring deuteration has been found for bands that have dominant contributions from the Wilson 19a, 19b, v(Ph-N) and v(Ph-CN) vibrations in DMABN.
Persistent Identifierhttp://hdl.handle.net/10722/167681
ISSN
2015 Impact Factor: 4.449
2015 SCImago Journal Rankings: 1.836
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorKwok, WMen_US
dc.contributor.authorGould, Ien_US
dc.contributor.authorMa, Cen_US
dc.contributor.authorPuranik, Men_US
dc.contributor.authorUmapathy, Sen_US
dc.contributor.authorMatousek, Pen_US
dc.contributor.authorParker, AWen_US
dc.contributor.authorPhillips, Den_US
dc.contributor.authorToner, WTen_US
dc.contributor.authorTowrie, Men_US
dc.date.accessioned2012-10-08T03:09:57Z-
dc.date.available2012-10-08T03:09:57Z-
dc.date.issued2001en_US
dc.identifier.citationPhysical Chemistry Chemical Physics, 2001, v. 3 n. 12, p. 2424-2432en_US
dc.identifier.issn1463-9076en_US
dc.identifier.urihttp://hdl.handle.net/10722/167681-
dc.description.abstractIR and Raman spectra of DMABN (4-dimethylaminobenzonitrile) and its ring deuterated isotopomer DMABN-d 4 have been measured. Hartree-Fock (HF/6-31G*) and density function theory (DFT, B3LYP/6-31G*) ab initio calculations have been performed to interpret the observed vibrational spectra and isotopic shifts. Assignments of several controversial bands have been made. A large change of vibrational composition and mode pattern upon ring deuteration has been found for bands that have dominant contributions from the Wilson 19a, 19b, v(Ph-N) and v(Ph-CN) vibrations in DMABN.en_US
dc.languageengen_US
dc.publisherRoyal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/pccpen_US
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_US
dc.titleVibrational studies of ground state 4-dimethylaminobenzonitrile (DMABN) and its ring deuterated isotopomer DMABN-d 4en_US
dc.typeArticleen_US
dc.identifier.emailMa, C:macs@hkucc.hku.hken_US
dc.identifier.authorityMa, C=rp00758en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1039/b101291fen_US
dc.identifier.scopuseid_2-s2.0-0034938553en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0034938553&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume3en_US
dc.identifier.issue12en_US
dc.identifier.spage2424en_US
dc.identifier.epage2432en_US
dc.identifier.isiWOS:000169504900033-
dc.publisher.placeUnited Kingdomen_US
dc.identifier.scopusauthoridKwok, WM=7103129332en_US
dc.identifier.scopusauthoridGould, I=36707470300en_US
dc.identifier.scopusauthoridMa, C=7402924979en_US
dc.identifier.scopusauthoridPuranik, M=6602565010en_US
dc.identifier.scopusauthoridUmapathy, S=7003793973en_US
dc.identifier.scopusauthoridMatousek, P=7005659005en_US
dc.identifier.scopusauthoridParker, AW=7403267977en_US
dc.identifier.scopusauthoridPhillips, D=22998496000en_US
dc.identifier.scopusauthoridToner, WT=6701364578en_US
dc.identifier.scopusauthoridTowrie, M=7004415080en_US

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