Preparations, crystal polymorphs and DFT calculations of N1,N1,N4,N4-tetraphenylbuta-1,3-diyne-1,4-diamine

摘要: Abstract A novel ynamine compound, N1,N1,N4,N4-tetraphenylbuta-1,3-diyne-1,4-diamine (2), was prepared and characterized by single crystal X-ray diffraction, 1H 13C NMR. The compound had two polymorphs they were solved successfully. There independent molecules in both the four kinds of a similar structure. difference packing found to originate C H⋯π interactions. geometries obtained DFT calculations showed good agreement with observed one, but significant recognized at twist angles between planes which formed nitrogen atom connecting three carbon atoms. dependence energy on angle also calculated method. result indicated that little change 70° 90° molecular structure 2 could easily force within range.