CAJ | 학술논문

为深入了解木糖分子在指纹区（1000～400 cm-1）的特征振动，利用拉曼光谱仪，检测木糖得到该频域内的拉曼光谱，并用密度泛函理论选用B3LYP/6-311＋G**基组，计算了木糖分子在该频域内的拉曼光谱。结果表明：检测值和理论值有很好的一致性。并根据势能分布进行分析，对振动进行归属和指认，该频域内的振动为基本上可以归属于木糖分子的即弯曲振动、剪式振动、扭曲转动以及伸缩振动，其他振动类型所占比例较小。这些振动可以作为木糖指纹区的特征振动。
위심입료해목당분자재지문구（1000～400 cm-1）적특정진동，이용랍만광보의，검측목당득도해빈역내적랍만광보，병용밀도범함이론선용B3LYP/6-311＋G**기조，계산료목당분자재해빈역내적랍만광보。결과표명：검측치화이론치유흔호적일치성。병근거세능분포진행분석，대진동진행귀속화지인，해빈역내적진동위기본상가이귀속우목당분자적즉만곡진동、전식진동、뉴곡전동이급신축진동，기타진동류형소점비례교소。저사진동가이작위목당지문구적특정진동。
In order to fully understand the vibrations of D-xylose at fingerprint frequencies,Raman spectroscopy was used to detect D-xylose vibrations and Raman spectra was observed. Raman spectra of a single molecular D-xylose was calculated by density functional theory and B3LYP/6-311+G** basis set in this frequencies. The results showed that the observed values were a good agreement with the theoretical values. In addition,vibrations of D-xylsoe in fingerprint frequencies were assigned according to potential energy distribution. In general,the vibrations in the frequency range could be divided into stretching,bending,scissor and torsion vibrations,which were as characteristic absorption vibrations.