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. 2022 Apr 15;7(16):13704–13720. doi: 10.1021/acsomega.1c07361

Table 5. Bond Polarity Index of the Studied Compounds.

compound interacting atoms (x and y) EI of atom x EI of atom y EI of reference atom x EI of reference atom y BPIxy
azepane N19   –0.499667      
  N19–C5 –0.511440   –0.659349 –0.718132 –0.0705
  N19–C6 –0.520813       –0.0710
oxepane O19   –0.557084 –0.659349 –0.905877  
  O19–C2 –0.535949       –0.2254
  O19–C4 –0.542034       –0.2315
thiepane S19   –0.399802      
  S19–C5 –0.493716   –0.659349 –0.617040 –0.0516
  S19–C6 –0.500086       –0.0579
BrCHP Br21   –1.721563      
  Br21–C1 –0.468814   –0.659349 –2.171155 –0.2590
  Br21–C2 –0.539780       –0.3300
  Br21–C4 –0.543390       –0.3336
ClCHP Cl21   –0.462302      
  Cl21–C1 –0.487663   –0.659349 –0.697793 –0.0638
  Cl21–C2 –0.533395       –0.1095
  Cl21–C4 –0.535960       –0.1121
FCHP F21   –0.631278      
  F21–C1 –0.476416   –0.659349 –0.992515 –0.18
  F21–C2 –0.517025       –0.2189
  F21–C4 –0.514987       –0.2168