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.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1995年第8期1275-1279,共5页
Chemical Journal of Chinese Universities
关键词
MNDO法
原子对作用能
红外光谱
相关性
MNDO method,Atom-pair interaction energies,IR spectra,Correlativity
