高等学校化学学报

高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (8): 1275.

• 论文 • 上一篇    下一篇

原子对作用能与有机红外光谱的相关性研究

邓克俭, 沈睿漫, 崔波, 陶勇   

  1. 中南民族学院化学系, 武汉, 430073
  • 收稿日期:1994-12-14 修回日期:1995-04-07 出版日期:1995-08-24 发布日期:1995-08-24
  • 通讯作者: 邓克俭,男,38岁,硕士,讲师.
  • 作者简介:邓克俭,男,38岁,硕士,讲师.

Studies on the Correlativity of Atom-pair Interaction Energies and Organic IR Spectra

DENG Ke-Jian, SHEN Rui-Man, CUI Bo, TAO Yong   

  1. Department of Chemistry, South-Central Institute for Nationalities, Wuhan, 430073
  • Received:1994-12-14 Revised:1995-04-07 Online:1995-08-24 Published:1995-08-24

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被引次数

3

摘要： 将有机分子中的C和H、C和C、C和O、C和N间化学键的红外伸缩振动吸收峰位与MNDO法计算的原子对作用能相比较,找到了很好的相关性,并用最小二乘法拟合得到各自的回归线和回归方程,其相关系数均达到0.97以上。运用二者相关性规律定量地解释了有机分子中C-H、C-C、C=C、C≡C、C-O、C=O、C-N、C=N、C≡N键的伸缩振动吸收峰移动的影响因素,如不饱和性、诱导、中介、共轭、环张力等。

关键词: MNDO法, 原子对作用能, 红外光谱, 相关性

Abstract: Aquick,definitive analyzing method of IRspectra is preliminarily studied.We relate the peak position of IR stretching vibration frequencies of the bonds between Cand H,C and C,C and O,C and N with correspondent atom-pair interaction energies computed by MNDO method.Their correlativities are well obtained. The correlative curves and equations are adopted in least square method,and the correspondent correlation coefficients are all higher than 0.97 The correlations quantitatively explain the factors affecting the stretching vibration frequency shifts of C H,C C,C=C,CC,C O,C=O,C=N and C≡N in orgainc molecules,such as unsaturated,induced,medium,ring tension,conjugation.

Key words: MNDO method, Atom-pair interaction energies, IR spectra, Correlativity

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