Structural, Electronic, and Vibrational Properties of Isoniazid and Its Derivative N-Cyclopentylidenepyridine-4-carbohydrazide: A Quantum Chemical Study

<table class="table-group" id="tab6"><tr><td><table class="table"><tr><td class="thead-hr" colspan="9"><hr/></td></tr><tr class="thead"><td align="left">Molecules</td><td align="center"><span style="width: 16.8375px;"><svg height="11.825" id="M251" style="vertical-align:-3.276pt" version="1.1" viewbox="0 0 16.8375 11.825" width="16.8375" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
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</svg></span></td></tr><tr><td class="thead-hr" colspan="9"><hr/></td></tr><tr><td align="left">CPPC 2</td><td align="center">−6.7673</td><td align="center">−1.9815</td><td align="center">4.7857</td><td align="center">4.3744</td><td align="center">−4.3744</td><td align="center">2.3929</td><td align="center">0.2090</td><td align="center">3.9984</td></tr><tr><td align="left">ISO 2</td><td align="center">−6.8353</td><td align="center">−1.8800</td><td align="center">4.9552</td><td align="center">4.3577</td><td align="center">−4.3577</td><td align="center">2.4776</td><td align="center">0.2018</td><td align="center">3.8322</td></tr><tr class="table-tr"><td colspan="9"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

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q73 110 126 110q18 0 31.5 -22.5t19.5 -52.5l35 -184l160 234l74 25z" id="x1D712"></path></g>
</svg>), global hardness (<svg height="12.175" id="M248" style="vertical-align:-3.56265pt" version="1.1" viewbox="0 0 8.5249996 12.175" width="8.5249996" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,7.675)"><path d="M471 401q0 -32 -14 -91l-83 -376q-30 -146 -21 -180l-7 -15q-22 0 -47.5 23.5t-25.5 40.5q0 49 53 271l53 224q4 18 6.5 31t3.5 22.5t1 15t-2 9t-4.5 4.5t-6.5 1q-31 0 -100.5 -63.5t-126.5 -145.5q-16 -53 -40 -163q-48 -11 -74 -21l-7 8l82 341q9 36 -4 36
q-8 0 -28.5 -14t-38.5 -32l-17 22q41 43 85 71t66 28q23 0 23 -39q0 -19 -10 -64l-24 -103h2q77 101 201 182q37 24 74 24q31 0 31 -47z" id="x1D702"></path></g>
</svg>), global softness (<svg height="11.75" id="M249" style="vertical-align:-0.23206pt" version="1.1" viewbox="0 0 8.2875004 11.75" width="8.2875004" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.4)"><path d="M457 488l-30 -3q-17 148 -131 148q-53 0 -84.5 -34.5t-31.5 -82.5q0 -42 25.5 -72t74.5 -62l33 -22q63 -42 95 -85t32 -102q0 -84 -67 -137t-163 -53q-58 0 -113 22t-70 43l-4 152l27 4q4 -32 15 -62.5t31 -59.5t53.5 -47t76.5 -18q56 0 92 35t36 96q0 39 -25 70t-78 68
l-31 22q-32 23 -53.5 41.5t-45 57t-23.5 77.5q0 82 58 132.5t156 50.5q46 0 101 -17l18.5 -6t17 -6t8.5 -3q-4 -55 0 -147z" id="x1D446"></path></g>
</svg>), and global electrophilicity index (<svg height="8.0500002" id="M250" style="vertical-align:-0.1638pt" version="1.1" viewbox="0 0 10.975 8.0500002" width="10.975" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,7.775)"><path d="M615 290q0 -148 -114 -245q-65 -57 -125 -57q-39 0 -62 27t-29 70q-31 -41 -72 -69t-74 -28q-49 0 -82.5 43t-33.5 124q0 97 55 174.5t148 124.5l15 -24q-59 -45 -94 -113t-35 -146q0 -58 19.5 -88.5t48.5 -30.5q33 0 62 34.5t45 101.5q16 73 20 135l80 17l5 -6
q-11 -37 -23.5 -100t-12.5 -92q0 -47 16.5 -71.5t44.5 -24.5q62 0 95.5 67t33.5 160q0 107 -63 152l1 9q14 14 45 14q29 0 57.5 -44t28.5 -114z" id="x1D714"></path></g>
</svg>) for isoniazid and CPPC at B3LYP/LANL2DZ level.

Journal of Theoretical Chemistry

tab6

Table 6

Table 6: Structural, Electronic, and Vibrational Properties of Isoniazid and Its Derivative N-Cyclopentylidenepyridine-4-carbohydrazide: A Quantum Chemical Study 

Table 6 | Structural, Electronic, and Vibrational Properties of Isoniazid and Its Derivative N-Cyclopentylidenepyridine-4-carbohydrazide: A Quantum Chemical Study 