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Table 6 Comparison of frontier orbital energies, electronegativity, hardness and softness of compounds (1–6)

From: Synthesis, crystal structure, Hirshfeld surface investigation and comparative DFT studies of ethyl 2-[2-(2-nitrobenzylidene)hydrazinyl]thiazole-4-carboxylate

Parameter/compound
(1)

(2)

(3)

(4)

(5)

(6)
Present Study [54] [25] [55] [54] [55]
EHOMO  − 6.1148  − 5.8849  − 5.4942  − 5.864  − 5.9649  − 5.989
ELUMO  − 2.8763  − 1.9700  − 1.5863  − 1.882  − 2.0568  − 2.170
∆E 3.2385 3.9149 3.9079 3.982 3.9081 3.819
I (eV) 6.1148 5.8849 5.4942 5.864 5.9649 5.989
A (eV) 2.8763 1.9700 1.5863 1.1882 2.0568 2.170
χ (eV) 4.4955 3.9274 3.5402 3.873 4.0109 4.0795
η (eV) 1.6192 1.9574 1.9539 1.911 1.9541 1.9095
S (eV) 1 0.3088 0.2543 0.2559 0.2511 0.2559 0.2618
Μ  − 4.4955  − 3.9274  − 3.5402  − 3.873  − 4.0109  − 4.0795