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Theoretical Studies on How to Tune the π-hole Pnicogen Bonds by Substitution and Cooperative Effects
  • Lijuan Zhang,
  • Dazhi Li
Lijuan Zhang
Binzhou University
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Dazhi Li
Binzhou University
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Peer review status:UNDER REVIEW

31 Jul 2020Submitted to International Journal of Quantum Chemistry
31 Jul 2020Assigned to Editor
31 Jul 2020Submission Checks Completed
04 Aug 2020Reviewer(s) Assigned


A systemic investigation of the substitution and cooperative effects on the P…N π-hole pnicogen bond were performed via theoretical calculations. The structural and energetic properties of the binary complexes between a series of substituted benzonitrile and PO2F have been examined to study the substitution effect. The stability of the binary complexes increases in the order of CN