| 乙醇醛-水聚集体的结构与振动光谱研究 |
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| 引用本文： | 刘的文,郭明波,蔡开聪,林深.乙醇醛-水聚集体的结构与振动光谱研究[J].厦门大学学报(自然科学版),2011,50(Z1):125-127. |
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| 作者姓名： | 刘的文 郭明波 蔡开聪 林深 |
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| 作者单位： | 福建师范大学化学与材料学院,福建 福州,350007 |
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| 基金项目： | 福建师范大学引进人才计划资助项目 |
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| 摘 要： | 借助量子化学计算方法,对最简单的糖分子-乙醇醛的稳定结构及振动光谱参数进行了研究.以分子结构敏感的振动生色团为结构探针,预测溶液中乙醇醛特征基团的振动参数,进而表征分子结构特性.研究表明,乙醇醛的羰基与水分子之间存在较强的氢键作用,C=O振动频率在水溶液环境下发生显著红移,且红移程度随着水分子的增加而增强.当氢键距离增大时,振动频率所受到的影响逐渐减小最终趋于稳定.借助光谱手段,在化学键水平上研究分子的稳定结构及其所处的微环境,为揭示分子结构特性、表征溶液中溶质-溶剂相互作用提供了一定的科学依据.
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| 关 键 词： | 乙醇醛 量子化学计算 氢键 振动光谱参数 |
Correlation Between Structure Distortion and Vibrational Frequencies of Glycolaldehyde-water Complexes |
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| LIU Di-wen,GUO Ming-bo,CAI Kai-cong,LIN Shen.Correlation Between Structure Distortion and Vibrational Frequencies of Glycolaldehyde-water Complexes[J].Journal of Xiamen University(Natural Science),2011,50(Z1):125-127. |
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| Authors: | LIU Di-wen GUO Ming-bo CAI Kai-cong LIN Shen |
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| Institution: | LIU Di-wen,GUO Ming-bo,CAI Kai-cong,LIN Shen(College of Chemistry and Materials Science,Fujian Normal University,Fuzhou 350007,China) |
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| Abstract: | Features of molecular structure and the vibrational spectroscopy for glycolaldehyde-the simplest sugar are examined using ab initio calculation.Normal modes are often used as probes to provide information about structure and dynamics in condensed phase.Thus,vibrational parameters of glycolaldehyde in solution are determined to gain insight into the molecular dynamical structure.Results show that the carbonyl group of glycolaldehyde and water molecules are strongly hydrogen bonded.The effect of intermolecula... |
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| Keywords: | glycolaldehyde ab initio calculation hydrogen bond vibrational parameters |
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