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DFT-Calculated IR Spectrum Amide I, II, and III Band Contributions of N-Methylacetamide Fine Components.
ACS Omega ( IF 3.7 ) Pub Date : 2020-04-08 , DOI: 10.1021/acsomega.9b04421 Yan Ji 1 , Xiaoliang Yang 2 , Zhi Ji 1 , Linhui Zhu 3 , Nana Ma 1 , Dejun Chen 1 , Xianbin Jia 1 , Junming Tang 1 , Yilin Cao 1
ACS Omega ( IF 3.7 ) Pub Date : 2020-04-08 , DOI: 10.1021/acsomega.9b04421 Yan Ji 1 , Xiaoliang Yang 2 , Zhi Ji 1 , Linhui Zhu 3 , Nana Ma 1 , Dejun Chen 1 , Xianbin Jia 1 , Junming Tang 1 , Yilin Cao 1
Affiliation
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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.
中文翻译：
DFT计算得出的N-甲基乙酰胺精细组分的I，II和III酰胺波段的红外光谱。
酰胺I，酰胺II和酰胺III谱带的红外光谱（IR）特征峰标记为酰胺或肽特征峰。通过核磁共振研究，已确定N-甲基乙酰胺具有六种精细成分，包括质子化，水合和羟基结构。然后使用密度泛函理论量子化学方法计算N-甲基乙酰胺中每种成分的独立红外光谱，并分析每种成分对酰胺I，II和III谱带的贡献。这项研究的结果可以帮助解释酰胺红外光谱的形成，这在有机化学，分析化学和化学生物学中具有积极意义。
更新日期：2020-04-23
中文翻译：
DFT计算得出的N-甲基乙酰胺精细组分的I，II和III酰胺波段的红外光谱。
酰胺I，酰胺II和酰胺III谱带的红外光谱（IR）特征峰标记为酰胺或肽特征峰。通过核磁共振研究，已确定N-甲基乙酰胺具有六种精细成分，包括质子化，水合和羟基结构。然后使用密度泛函理论量子化学方法计算N-甲基乙酰胺中每种成分的独立红外光谱，并分析每种成分对酰胺I，II和III谱带的贡献。这项研究的结果可以帮助解释酰胺红外光谱的形成，这在有机化学，分析化学和化学生物学中具有积极意义。
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