A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications

<table class="table-group" id="tab2"><tr><td><table class="table"><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr class="thead"><td class="align_left">Level of theory</td><td class="align_center">Molecule</td><td class="align_center">IP (eV)</td><td class="align_center">EA (eV)</td><td class="align_center"><i>ƞ</i></td></tr><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr><td class="align_left" rowspan="2">B2PLYP-D3(BJ)/def2-tzvpp</td><td class="align_center">PEPH</td><td class="align_center">7.314</td><td class="align_center">0.190</td><td class="align_center">3.562</td></tr><tr><td class="align_center">PPEH</td><td class="align_center">7.334</td><td class="align_center">0.387</td><td class="align_center">3.473</td></tr><tr><td class="align_left" colspan="5"><hr/></td></tr><tr><td class="align_left" rowspan="2">M06-2X(D3zero)/def2-tzvpp</td><td class="align_center">PEPH</td><td class="align_center">7.433</td><td class="align_center">0.307</td><td class="align_center">3.964</td></tr><tr><td class="align_center">PPEH</td><td class="align_center">7.622</td><td class="align_center">0.312</td><td class="align_center">3.872</td></tr><tr class="table-tr"><td colspan="5"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>Calculated chemical hardness (<i>ƞ</i>), ionisation potential (IP), and electron affinity (EA) of the studied compounds in the gaseous phase.</div>

Journal of Chemistry

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Table 2

Table 2: A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications 