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
- Authors
- Kwon, Gyemin; Kwon, Hyuksu; Lee, Jihye; Han, Sang Yun; Moon, Bongjin; Bin Oh, Han; Sung, Bong June
- Issue Date
- 20-Mar-2014
- Publisher
- WILEY-V C H VERLAG GMBH
- Keywords
- Bond dissociation energy (BDE); Free radical initiated peptide sequencing; Density functional theory (DFT); Tandem mass spectrometry; TEMPO
- Citation
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.35, no.3, pp.770 - 774
- Journal Title
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY
- Volume
- 35
- Number
- 3
- Start Page
- 770
- End Page
- 774
- URI
- https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/12780
- DOI
- 10.5012/bkcs.2014.35.3.770
- ISSN
- 1229-5949
- 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.
- Files in This Item
- There are no files associated with this item.
- Appears in
Collections - 바이오나노대학 > 나노화학과 > 1. Journal Articles
![qrcode](https://api.qrserver.com/v1/create-qr-code/?size=55x55&data=https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/12780)
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.