Table 1 HOMO energy, LUMO energy, HOMO - LUMO gap, ionization potential (I), electron affinity (A), hardness (τ), chemical potential (µ), and global electrophilicity (ξ) of serotonin and melatonin.

From: A novel insight into the femtosecond induced nonlinear response of monoamine neurotransmitters through experimental and in silico approaches

Sample

EHOMO

(eV)

ELUMO

(eV)

ELUMO-EHOMO

(eV)

I

(eV)

A

(eV)

τ

(eV)

µ

(eV)

ξ

(eV)

Serotonin (Isolated)

−5.597

−0.697

4.900

5.597

0.697

2.450

−3.147

2.021

Serotonin (Water)

−5.701

−0.814

4.887

5.701

0.814

2.443

−3.257

2.171

Melatonin (Isolated)

−5.765

−0.819

4.946

5.765

0.819

2.473

−3.292

2.191

Melatonin (DMSO)

−5.720

−0.777

4.943

5.720

0.777

2.471

−3.248

2.134

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