Title of article :
Single crystal X-Ray structure and DFT-D3 studies on 2-amino-4-(2,4-dichlorophenyl)-6-phenylnicotinonitrile
Author/Authors :
Hosseinzadeh ، Zahra Department of Chemistry - University of Zanjan , Khavani ، Mohammad Department of Chemistry and Materials Science - School of Chemical Engineering - Aalto University , Ramazani ، Ali Department of Chemistry - Research Institute of Modern Biological Techniques - University of Zanjan , Ahankar ، Hamideh Department of Chemistry - Islamic Azad University, Abhar Branch , Kinzhybalo ، Vasyl Institute of Low Temperature and Structure Research
Abstract :
The crystal structure of 2-amino-4-(2,4-dichlorophenyl)-6 phenylnicotinonitrile (ADPN) was determined by single crystal X-ray diffraction. The crystal structure showed two independent molecules with very similar geometric parameters and different environments. Density functional theory (DFT) and DFT dispersion corrected (DFT-D3) calculations were applied to study the structural and chemical properties of ADPN and its dimer. To have a better insight into the properties of the synthesized molecule, quantum chemistry calculations were performed. Based on the calculated results, the dispersion forces have remarkable effects on the stability of ADPN crystal. Moreover, hydrogen bond interactions between ADPN molecules due to molecular orbital interactions can be a driving force for the dimerization process.
Keywords :
2 , Amino , 4 , (2,4 , dichlorophenyl) , 6 , phenylnicotinonitrile , single crystal x , ray structure , DFT , D3 , hydrogen bond , quantum chemistry calculation
Journal title :
Eurasian Chemical Communications
Journal title :
Eurasian Chemical Communications
