A DFT Study of Some Structural and Spectral Properties of 4-Methoxyacetophenone Thiosemicarbazone and Its Complexes with Some Transition Metal Chlorides: Potent Antimicrobial Agents

<div>Optimized geometries of the conformers of<b> A1</b> obtained by varying the dihedral angles <svg height="12.3916pt" id="M20" style="vertical-align:-3.42948pt" version="1.1" viewbox="-0.0498162 -8.96212 7.47216 12.3916" width="7.47216pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M542 242C542 369 469 429 379 468C370 472 372 496 376 513L416 681L400 691L344 648L219 51C167 69 113 128 113 217C113 324 166 387 266 428L252 459C124 418 23 336 23 202C23 95 90 13 205 -8L182 -132C165 -222 191 -254 209 -261L215 -258L270 -7C415 -4 542 98 542 242ZM469 232C469 126 403 33 279 39L355 409C399 394 469 331 469 232Z" id="g113-243"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="565" vert-adv-y="565"></glyph.data></g></svg><sub>1</sub>(N21–N22–C24–S25) (yielding conformers I and II) and <svg height="12.3916pt" id="M21" style="vertical-align:-3.42948pt" version="1.1" viewbox="-0.0498162 -8.96212 7.47216 12.3916" width="7.47216pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M542 242C542 369 469 429 379 468C370 472 372 496 376 513L416 681L400 691L344 648L219 51C167 69 113 128 113 217C113 324 166 387 266 428L252 459C124 418 23 336 23 202C23 95 90 13 205 -8L182 -132C165 -222 191 -254 209 -261L215 -258L270 -7C415 -4 542 98 542 242ZM469 232C469 126 403 33 279 39L355 409C399 394 469 331 469 232Z" id="g113-243"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="565" vert-adv-y="565"></glyph.data></g></svg><sub>2</sub>(C8–C9–C16–C17) (yielding conformers I, III, IV, and V) from 0° to 360°.</div>

Advances in Chemistry

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Figure 4

Figure 4: A DFT Study of Some Structural and Spectral Properties of 4-Methoxyacetophenone Thiosemicarbazone and Its Complexes with Some Transition Metal Chlorides: Potent Antimicrobial Agents 

Figure 4 | A DFT Study of Some Structural and Spectral Properties of 4-Methoxyacetophenone Thiosemicarbazone and Its Complexes with Some Transition Metal Chlorides: Potent Antimicrobial Agents 