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Table 3 Chemical reactivity descriptors

From: Synthesis, structure and toxicity evaluation of ethanolamine nitro/chloronitrobenzoates: a combined experimental and theoretical study

Compound

Toxicity (logMRC50)

EHOMO (eV)

ELUMO (eV)

Egap (eV)

µ (eV)

χ (eV)

ω (eV)

1

3.10

− 8.77077

2.20467

10.975

− 3.283

3.283

0.982

2

3.22

− 9.08751

1.61091

10.698

− 3.738

3.738

1.306

3

1.78

− 6.71305

− 4.72281

1.99

− 5.718

5.718

16.43

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BMC Chemistry

ISSN: 2661-801X

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