Theoretical Chemistry Accounts

, 138:121 | Cite as

Locality and strength of intermolecular interactions in organic crystals: using conceptual density functional theory (CDFT) to characterize a highly polymorphic system

  • Rituparna Bhattacharjee
  • Kanupriya Verma
  • Mingtao Zhang
  • Tonglei LiEmail author
Regular Article
Part of the following topical collections:
  1. Chemical Concepts from Theory and Computation


Intermolecular interactions of seven polymorphs of a model organic compound were elucidated through electronic structure-based local descriptors, derived from conceptual density functional theory, and their correlations with interaction energies. Visual and statistical analyses were conducted to inspect the underlying connections between interacting modes and electronic properties. It was found that Fukui function and Fukui potential determine interactions especially where ππ stacking is predominant in a contacting motif. The overall large regions of negative and positive values of electronic properties on interacting motifs unveil the significant correlation of the local electronic properties with the intermolecular interactions. This study further confirmed our previous reports that local softness and hardness descriptors, such as Fukui functions, are capable of characterizing the locality and strength of intermolecular interactions.


Intermolecular interaction Electron density Density functional theory Fukui function Crystal packing Polymorph 



This research was supported by National Science Foundation (NSF) and Chao Endowment Fund.

Supplementary material

214_2019_2508_MOESM1_ESM.pdf (1.5 mb)
Supplementary material 1 (PDF 1506 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Rituparna Bhattacharjee
    • 1
  • Kanupriya Verma
    • 1
  • Mingtao Zhang
    • 1
  • Tonglei Li
    • 1
    Email author
  1. 1.Department of Industrial and Physical Pharmacy, College of PharmacyPurdue UniversityWest LafayetteUSA

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