Density Functional Theory (DFT) Study of Gas-phase O-C Bond Dissociation Energy of Models for o-TEMPO-Bz-C(O)-Peptide: A Model Study for Free Radical Initiated Peptide Sequencing
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kwon, Gyemin | - |
dc.contributor.author | Kwon, Hyuksu | - |
dc.contributor.author | Lee, Jihye | - |
dc.contributor.author | Han, Sang Yun | - |
dc.contributor.author | Moon, Bongjin | - |
dc.contributor.author | Bin Oh, Han | - |
dc.contributor.author | Sung, Bong June | - |
dc.date.available | 2020-02-28T17:46:36Z | - |
dc.date.created | 2020-02-06 | - |
dc.date.issued | 2014-03-20 | - |
dc.identifier.issn | 1229-5949 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/12780 | - |
dc.description.abstract | The bond dissociation energy (BDE) of the chemical bond between the carbon and oxygen atoms of a simple TEMPO-derivative is calculated by employing the density functional theory, the 2nd order Moller-Plesset (MP2) perturbation theory, and complete basis set (CBS) methods. We find that BDE of the positive ion of the TEMPO-derivative is larger at least by 7 kcal/mol than that of the negative ion, which implies that the dissociation reaction rate of the positive ion should be slower than that of the negative ion. Such theoretical predictions are contrary to the results of our previous experiments (Anal. Chem. 2013, 85, 7044), in which the larger energy was required for negative o-TEMPO-Bz-C(O)-peptides to undergo the dissociation reactions than for the positive ones. By comparing our theoretical results to those of the experiments, we conclude that the dissociation reaction of o-TEMPO-Bz-C(O)-peptide should occur in a complicated fashion with a charge, either positive or negative, probably being located on the amino acid residues of the peptide. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | WILEY-V C H VERLAG GMBH | - |
dc.relation.isPartOf | BULLETIN OF THE KOREAN CHEMICAL SOCIETY | - |
dc.subject | ELECTRON-CAPTURE DISSOCIATION | - |
dc.subject | LASER-DESORPTION IONIZATION | - |
dc.subject | TANDEM MASS-SPECTROMETRY | - |
dc.subject | CHARGED PROTEIN CATIONS | - |
dc.subject | HOT DISPENSER CATHODE | - |
dc.subject | 266 NM | - |
dc.subject | NONERGODIC PROCESS | - |
dc.subject | POLYPEPTIDE IONS | - |
dc.subject | PHOTODISSOCIATION | - |
dc.subject | FRAGMENTATION | - |
dc.title | Density Functional Theory (DFT) Study of Gas-phase O-C Bond Dissociation Energy of Models for o-TEMPO-Bz-C(O)-Peptide: A Model Study for Free Radical Initiated Peptide Sequencing | - |
dc.type | Article | - |
dc.type.rims | ART | - |
dc.description.journalClass | 1 | - |
dc.identifier.wosid | 000333500200020 | - |
dc.identifier.doi | 10.5012/bkcs.2014.35.3.770 | - |
dc.identifier.bibliographicCitation | BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.35, no.3, pp.770 - 774 | - |
dc.identifier.kciid | ART001858856 | - |
dc.identifier.scopusid | 2-s2.0-84896536249 | - |
dc.citation.endPage | 774 | - |
dc.citation.startPage | 770 | - |
dc.citation.title | BULLETIN OF THE KOREAN CHEMICAL SOCIETY | - |
dc.citation.volume | 35 | - |
dc.citation.number | 3 | - |
dc.contributor.affiliatedAuthor | Han, Sang Yun | - |
dc.type.docType | Article | - |
dc.subject.keywordAuthor | Bond dissociation energy (BDE) | - |
dc.subject.keywordAuthor | Free radical initiated peptide sequencing | - |
dc.subject.keywordAuthor | Density functional theory (DFT) | - |
dc.subject.keywordAuthor | Tandem mass spectrometry | - |
dc.subject.keywordAuthor | TEMPO | - |
dc.subject.keywordPlus | ELECTRON-CAPTURE DISSOCIATION | - |
dc.subject.keywordPlus | LASER-DESORPTION IONIZATION | - |
dc.subject.keywordPlus | TANDEM MASS-SPECTROMETRY | - |
dc.subject.keywordPlus | CHARGED PROTEIN CATIONS | - |
dc.subject.keywordPlus | HOT DISPENSER CATHODE | - |
dc.subject.keywordPlus | 266 NM | - |
dc.subject.keywordPlus | NONERGODIC PROCESS | - |
dc.subject.keywordPlus | POLYPEPTIDE IONS | - |
dc.subject.keywordPlus | PHOTODISSOCIATION | - |
dc.subject.keywordPlus | FRAGMENTATION | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.description.journalRegisteredClass | kci | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
1342, Seongnam-daero, Sujeong-gu, Seongnam-si, Gyeonggi-do, Republic of Korea(13120)031-750-5114
COPYRIGHT 2020 Gachon University All Rights Reserved.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.