DFT-Calculated IR Spectrum Amide I, II, and III Band Contributions of N-Methylacetamide Fine Components

[Image: see text] The infrared spectrum (IR) characteristic peaks of amide I, amide II, and amide III bands are marked as amide or peptide characteristic peaks. Through the nuclear magnetic resonance study, N-methylacetamide has been determined to have six fine components, which include protonation,...

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Autores principales: Ji, Yan, Yang, Xiaoliang, Ji, Zhi, Zhu, Linhui, Ma, Nana, Chen, Dejun, Jia, Xianbin, Tang, Junming, Cao, Yilin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7178369/
https://www.ncbi.nlm.nih.gov/pubmed/32337419
http://dx.doi.org/10.1021/acsomega.9b04421
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author Ji, Yan
Yang, Xiaoliang
Ji, Zhi
Zhu, Linhui
Ma, Nana
Chen, Dejun
Jia, Xianbin
Tang, Junming
Cao, Yilin
author_facet Ji, Yan
Yang, Xiaoliang
Ji, Zhi
Zhu, Linhui
Ma, Nana
Chen, Dejun
Jia, Xianbin
Tang, Junming
Cao, Yilin
author_sort Ji, Yan
collection PubMed
description [Image: see text] The infrared spectrum (IR) characteristic peaks of amide I, amide II, and amide III bands are marked as amide or peptide characteristic peaks. Through the nuclear magnetic resonance study, N-methylacetamide has been determined to have six fine components, which include protonation, hydration, and hydroxy structures. Then the independent IR spectrum of every component in N-methylacetamide is calculated by using the density functional theory quantum chemistry method, and the contribution of each component to amide I, II, and III bands is analyzed. The results of this research can help to explain the formation of the amide infrared spectrum, which has positive significance in organic chemistry, analytical chemistry, and chemical biology.
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spelling pubmed-71783692020-04-24 DFT-Calculated IR Spectrum Amide I, II, and III Band Contributions of N-Methylacetamide Fine Components Ji, Yan Yang, Xiaoliang Ji, Zhi Zhu, Linhui Ma, Nana Chen, Dejun Jia, Xianbin Tang, Junming Cao, Yilin ACS Omega [Image: see text] The infrared spectrum (IR) characteristic peaks of amide I, amide II, and amide III bands are marked as amide or peptide characteristic peaks. Through the nuclear magnetic resonance study, N-methylacetamide has been determined to have six fine components, which include protonation, hydration, and hydroxy structures. Then the independent IR spectrum of every component in N-methylacetamide is calculated by using the density functional theory quantum chemistry method, and the contribution of each component to amide I, II, and III bands is analyzed. The results of this research can help to explain the formation of the amide infrared spectrum, which has positive significance in organic chemistry, analytical chemistry, and chemical biology. American Chemical Society 2020-04-08 /pmc/articles/PMC7178369/ /pubmed/32337419 http://dx.doi.org/10.1021/acsomega.9b04421 Text en Copyright © 2020 American Chemical Society This is an open access article published under a Creative Commons Non-Commercial No Derivative Works (CC-BY-NC-ND) Attribution License (http://pubs.acs.org/page/policy/authorchoice_ccbyncnd_termsofuse.html) , which permits copying and redistribution of the article, and creation of adaptations, all for non-commercial purposes.
spellingShingle Ji, Yan
Yang, Xiaoliang
Ji, Zhi
Zhu, Linhui
Ma, Nana
Chen, Dejun
Jia, Xianbin
Tang, Junming
Cao, Yilin
DFT-Calculated IR Spectrum Amide I, II, and III Band Contributions of N-Methylacetamide Fine Components
title DFT-Calculated IR Spectrum Amide I, II, and III Band Contributions of N-Methylacetamide Fine Components
title_full DFT-Calculated IR Spectrum Amide I, II, and III Band Contributions of N-Methylacetamide Fine Components
title_fullStr DFT-Calculated IR Spectrum Amide I, II, and III Band Contributions of N-Methylacetamide Fine Components
title_full_unstemmed DFT-Calculated IR Spectrum Amide I, II, and III Band Contributions of N-Methylacetamide Fine Components
title_short DFT-Calculated IR Spectrum Amide I, II, and III Band Contributions of N-Methylacetamide Fine Components
title_sort dft-calculated ir spectrum amide i, ii, and iii band contributions of n-methylacetamide fine components
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7178369/
https://www.ncbi.nlm.nih.gov/pubmed/32337419
http://dx.doi.org/10.1021/acsomega.9b04421
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