Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate

<table class="table-group" id="tab4"><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">Value (<i>eV</i>)</td></tr><tr><td class="thead-hr" colspan="2"><hr/></td></tr><tr><td class="align_left"><i>E </i><sub>HOMO</sub></td><td class="align_center">−9.987</td></tr><tr><td class="align_left"><i>E </i><sub>LUMO</sub></td><td class="align_center">−6.443</td></tr><tr><td class="align_left">Δ<i>E</i><sub>gap</sub></td><td class="align_center">3.544</td></tr><tr><td class="align_left">Ionization potential (<i>I</i>)</td><td class="align_center">+9.987</td></tr><tr><td class="align_left">Electron affinity (<i>A</i>)</td><td class="align_center">+6.443</td></tr><tr><td class="align_left">Chemical potential (<i>μ</i>)</td><td class="align_center">−8.215</td></tr><tr><td class="align_left">Electronegativity (<i>χ</i>)</td><td class="align_center">8.215</td></tr><tr><td class="align_left">Global hardness (<i>η</i>)</td><td class="align_center">1.772</td></tr><tr><td class="align_left">Global softness (<i>S</i>)</td><td class="align_center">0.282</td></tr><tr><td class="align_left">Electrophilicity (<i>ω</i>)</td><td class="align_center">19.042</td></tr><tr class="table-tr"><td colspan="2"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>Chemical descriptors of 3M2VPP.</div>

Advances in Condensed Matter Physics

tab4

Table 4

Table 4: Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate 