原子对作用能与有机红外光谱的相关性研究  

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

作　　者：邓克俭[1] 沈睿漫 崔波 陶勇 

机构地区：[1]中南民族学院化学系

出　　处：《高等学校化学学报》1995年第8期1275-1279,共5页Chemical Journal of Chinese Universities

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．A quick,definitive analyzing method of IR spectra is preliminarily studied.We relate the peak position of IR stretching vibration frequencies of the bonds between C and 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 CN in orgainc molecules,such as unsaturated,induced,medium,ring tension,conjugation.

关 键 词：MNDO法 原子对作用能 红外光谱 相关性 

分 类 号：O657.33[理学—分析化学] O621.15[理学—化学]