摘要
用密度泛函的方法在b3lyp/6-311+g(d,p)水平上对6,6′-二甲基-2,2′-联吡啶进行结构优化,得到了顺式(cis-isomer)和反式(trans-isomer)2个中间体,也优化了2种构象转化所经过的过渡态,通过能量分析得出常温下2种构象可以相互转化,trans-isomer占优势。在同样的水平上用GIAO的方法计算这2种中间体的1 H和13 C-NMR化学位移,通过将理论计算值与实验值对比分析,发现构象trans-isomer的计算值与实验值更接近,由此确定中间体trans-isomer为实际中的优势构象。
Density functional methods at the b3lyp/6-311＋g（d,p）level were used to optimize the structures of 6,6′-dimethyl-2,2′-bipyridine.Two intermediates,cis-isomer and trans-isomer,were obtained,and the transition state between the two isomers was found.Through energy analysis,it is found that the two conformers can change into each other at room temperature,and trans-isomer is dominant.1 H and 13 C-NMR chemical shift of the two isomers was calculated using the GIAO method on the same basis.Comparison between the calculated data and experimental values indicated that the calculated values of trans-isomer are closer to experimental ones than those of cis-isomer;therefore,the trans-isomer is determined as the dominant conformer in practice.
出处
《中国科技论文》
CAS
北大核心
2013年第9期940-943,共4页
China Sciencepaper
基金
湖北省教育厅科学技术研究计划重点基金资助项目(D20111105)
武汉科技大学绿色制造与节能减排科技研究中心开放基金资助项目(C1201)
湖北大学功能材料绿色制备与应用重点实验室开放基金资助项目(000-046034)
