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 |