Table 1 Energy difference between highest occupied and lowest unoccupied molecular orbitals along with their energy values for PCMR and PCMD1–D9 (in eV).

From: Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes: a quantum chemical approach

Compounds

EHOMO

ELUMO

ΔE

PCMR

 − 5.941

 − 3.505

2.436

PCMD1

 − 5.658

 − 3.362

2.296

PCMD2

 − 5.637

 − 3.352

2.285

PCMD3

 − 5.649

 − 3.402

2.247

PCMD4

 − 5.657

 − 3.445

2.212

PCMD5

 − 5.697

 − 3.623

2.074

PCMD6

 − 5.682

 − 3.525

2.157

PCMD7

 − 5.659

 − 3.459

2.200

PCMD8

 − 5.696

 − 3.648

2.048

PCMD9

 − 5.693

 − 3.619

2.074

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