异腈与羟基化合物形成氢鍵的自洽场分子轨道法研究  

INVESTIGATION OF HYDROGEN BOND FORMATION BETWEEN ISONITRILES AND HYDROXYL COMPOUNDS BY SCF MO METHODS

作　　者：郑世钧 傅孝愿[1] Zheng Shijun;Fu Xiaoyuan(Department of Chemistry,Beijing Normal University,Beijing)

机构地区：[1]北京师范大学化学系

出　　处：《高等学校化学学报》1982年第4期522-527,共6页Chemical Journal of Chinese Universities

摘　　要：用自洽场分子轨道法(CNDO/2,ab initio)研完了异腈与羟基化合物的氢键体系(R—N≡C…H—O—R')。计算结果指出,异腈与羟基化合物之间可以形成相当强的氢键,该体系氢键键能的减弱与OH键的伸缩振动红外光谱的红移有明显的平行关系。根据计算结果,讨论了异腈和腈形成氢键的相对稳定性。By means of CNDO/2 and ab initio(STO - 2G) methods, we have calcula-ted the energies of systems R-N ≡ C…H-O-R’. The results of calculation confirm the formation of rather strong hydrogen bonds between isonitriles and hydroxyl compounds, as indicated by experimental evidences. The calculated hydrogen bond energies vary with the same tend as the red shift of IR spectra of the OH bonds. The relative stability of the H bond formed by isonitrile and nitrile is also discussed.

关 键 词：羟基化合物 自洽场 相对稳定性 分子轨道法 伸缩振动 CNDO/2 红外光谱 异腈 

分 类 号：O62[理学—有机化学]