Skip to main content

Table 3 LogP, total energy, energy gap and frontier orbital energy

From: Microwave assisted synthesis, antifungal activity, DFT and SAR study of 1,2,4-triazolo[4,3-a]pyridine derivatives containing hydrazone moieties

DFT

4c

4k

E total/Hartreeb

−1519.50133881

−1339.28590225

E HOMO/Hartree

−0.12708

−0.23503

E LUMO/Hartree

0.00908

−0.07634

ΔE a/Hartree

0.13616

0.15869

LogP

1.91

−0.43

  1. aΔE = E LUMO − E HOMO
  2. b1 Hartree = 4.35974417 × 10−18, J = 27.2113845 eV
Back to article page

BMC Chemistry

ISSN: 2661-801X

Contact us