کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1405992 | 1501816 | 2011 | 5 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Crystal structures and conformational behavior in solution of two isomeric dicyanobiphenyls Crystal structures and conformational behavior in solution of two isomeric dicyanobiphenyls](/preview/png/1405992.png)
Two dicyanobiphenyls, 3-phenylphtalodinitrile (1) and 4-phenylphtalodinitrile (2) were synthesized by Pd(II)-catalyzed cyanation of relevant dichlorobiphenyls (РСВ5 and PCB12), and their structures were determined by single crystal X-ray diffraction. The dihedral angle between the phenyl rings is equal to 51.50° in o-substituted molecule 1 and 30.76° in 2. To rationalize the conformational differences between two molecules the optimized geometries and potential energy curves (relative energy vs. torsion angle) were calculated at the B3LYP/6-31+G(d) level of theory using the PCM solvation model. The electronic properties of substituents were found to affect slightly on the conformational characteristics of the substituted biphenyls in solution.
► Pd(II)-Catalyzed cyanation of dichlorobiphenyls РСВ5 and PCB12.
► Crystal structures of 3-phenylphtalodinitrile and 4-phenylphtalodinitrile.
► Analysis of structure – electronic properties relationship using DFT approach.
Journal: Journal of Molecular Structure - Volume 998, Issues 1–3, 13 July 2011, Pages 79–83