Single crystal X-Ray structure and DFT-D3 studies on 2-amino-4-(2,4-dichlorophenyl)-6-phenylnicotinonitrile

Zahra Hosseinzadeh, Mohammad Khavani, Ali Ramazani, Hamideh Ahankar, Vasyl Kinzhybalo

Research output: Contribution to journalArticleScientificpeer-review

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.

Original languageEnglish
Pages (from-to)35-44
Number of pages10
JournalEurasian chemical communications
Volume3
Issue number1
DOIs
Publication statusPublished - Jan 2021
MoE publication typeA1 Journal article-refereed

Keywords

  • 2-Amino-4-(2,4-dichlorophenyl)-6-phenylnicotinonitrile
  • single crystal x-ray structure
  • DFT-D3
  • hydrogen bond
  • quantum chemistry calculation
  • SULFURIC-ACID
  • EFFICIENT
  • CATALYST
  • GREEN

Cite this