Table 3 DFT parameters calculated for the synthesized compounds (4, 8, 9) & 2HB.

From: Synthesis of pyrido-annelated [1,2,4,5]tetrazines, [1,2,4]triazepine, and [1,2,4,5]tetrazepines for anticancer, DFT, and molecular docking studies

Comp No.

Dipole moment, μ (Debye)

EHOMO (eV)

ELUMO (eV)

(HOMO–LUMO) gaps (eV)

4

8.2089

− 0.1707

− 0.0655

0.1052

8

9.7371

− 0.2054

− 0.0901

0.1153

9

5.0329

− 0.1795

− 0.0920

0.0875

2HB

7.2947

− 0.2283

− 0.0689

0.1594

  1. DFT density functional theory, HOMO highest occupied molecular orbital, LUMO lowest unoccupied molecular orbital.
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