Research Article
Comparative DFT Study of Phytochemical Constituents of the Fruits of Cucumis trigonus Roxb. and Cucumis sativus Linn.
Table 2
Global chemical reactivity indices of phytochemical constituents of the ethanolic extract of the fruits of Cucumis sativus Linn.
| Serial number | Compounds | HOMO (eV) | LUMO (eV) | Energy gap | Ionization potential (IP) (eV) | Electron affinity (EA) (eV) | Electronegativity () (eV) | Electrochemical potential () (eV) | Hardness () (eV) | Softness () (eV) | Electrophilicity () (eV) | Total energy (A.U) | Dipole moment (Debye) |
| 1 | 2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one | −5.9894 | −1.5130 | 4.4764 | 5.9894 | 1.5130 | 3.7512 | −3.7512 | 2.2382 | 0.4468 | 3.1435 | −534.14 | 1.8267 | 2 | 5-(Hydroxymethyl)-2-furancarboxaldehyde | −6.3997 | −1.4808 | 4.9189 | 6.3997 | 1.4808 | 3.9402 | −3.9403 | 2.4594 | 0.4066 | 3.1563 | −457.72 | 5.3055 | 3 | 4-Hydroxy-3-methyl-2-butenyl-acetate | −6.6793 | −0.6219 | 6.0574 | 6.6793 | 0.6219 | 3.6506 | −3.6506 | 3.0287 | 0.3302 | 2.2001 | −498.80 | 3.7023 | 4 | 2-(2-Methylcyclohexylidene)-hydrazinecarboxamide | −4.1393 | −1.6646 | 2.4747 | 4.1393 | 1.6646 | 2.9019 | −2.9020 | 1.2373 | 0.8082 | 3.4030 | −1937.65 | 9.5533 | 5 | n-Hexadecanoic acid | −6.9537 | −0.5192 | 6.4345 | 6.9537 | 0.5192 | 3.7364 | −3.7365 | 3.2172 | 0.3108 | 2.1697 | −779.25 | 4.7330 | 6 | 1,2-Benzenedicarboxylic acid-diisooctyl ester | −5.2598 | −0.8407 | 4.4191 | 5.2598 | 0.8407 | 3.0502 | −3.0503 | 2.2095 | 0.4526 | 2.1054 | −553.19 | 6.0504 | 7 | Silymarin (std.) | −4.9624 | −1.6207 | 3.3417 | 4.9624 | 1.6207 | 3.2915 | −3.2916 | 1.6708 | 0.5985 | 3.2422 | −1717.58 | 8.4093 |
|
|