Synthesis, Structural, Spectroscopic, and Hirshfeld Surface Analysis, and DFT Investigation of Benzaldehyde Semicarbazone

<table class="table-group" id="tab8"><tr><td><table class="table"><tr><td class="thead-hr" colspan="2"><hr/></td></tr><tr class="thead"><td class="align_left">Parameters</td><td class="align_center">BDSC (eV)</td></tr><tr><td class="thead-hr" colspan="2"><hr/></td></tr><tr><td class="align_left">E<sub>HOMO</sub></td><td class="align_center">−6.3085</td></tr><tr><td class="align_left">E<sub>LUMO</sub></td><td class="align_center">−1.8313</td></tr><tr><td class="align_left">E<sub>HOMO</sub>−E<sub>LUMO</sub></td><td class="align_center">4.4772</td></tr><tr><td class="align_left">Ionisation potential</td><td class="align_center">6.3088</td></tr><tr><td class="align_left">Electron affinity</td><td class="align_center">1.8313</td></tr><tr><td class="align_left">Chemical hardness (<i>η</i>)</td><td class="align_center">2.2383</td></tr><tr><td class="align_left">Softness (<i>ζ</i>)</td><td class="align_center">0.4468</td></tr><tr><td class="align_left">Electronegativity (<i>χ</i>)</td><td class="align_center">4.0699</td></tr><tr><td class="align_left">Electrophilicity index (<i>ψ</i>)</td><td class="align_center">4.5540</td></tr><tr class="table-tr"><td colspan="2"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>Calculated molecular orbital parameters of BDSC employing 6-31 + G (d) basis set.</div>

Advances in Materials Science and Engineering

tab8

Table 8

Table 8: Synthesis, Structural, Spectroscopic, and Hirshfeld Surface Analysis, and DFT Investigation of Benzaldehyde Semicarbazone 