articleACS OmegaApr 8, 2020GOLD OA

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

YJYan JiXYXiaoliang YangZJZhi JiLZLinhui ZhuNMNana Ma

Henan Normal University · Nanjing University · +1 more institution

PubMed
Indexed incrossrefdoajpubmed

Abstract

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…

Citation impact

734
total citations
FWCI
29.79
Percentile
100%
References
28
Citations per year

Authors

9

Topics & keywords

Topics
Keywords
  • Amide
  • Chemistry
  • Infrared
  • Infrared spectroscopy
  • Protonation
  • Quantum chemistry
  • Density functional theory
  • Physical chemistry
UN Sustainable Development Goals
  • Clean water and sanitation
No related works found for this paper.

Funding