@article{article_264325, title={Theoretical Conformational Studies of Thiol and Thione Forms of Thioacetic Acid}, journal={Gazi University Journal of Science}, volume={25}, pages={343–354}, year={2012}, author={Ogretır, Cemil and Ozkutuk, Müjgan}, keywords={thioacetic acid,DFT calculations,tautomerisation,PES,IR spectroscopy}, abstract={<span style="font-family:’Times New Roman’;"> <span style="line-height:150%;font-size:8pt;" lang="en-us" xml:lang="en-us"> </span> </span> <p class="MsoNormal" style="text-align:justify;margin:0cm 46.2pt 0pt 36pt;"> <span style="font-size:8pt;" lang="en-us" xml:lang="en-us">The theoretical conformational structure analyses were performed using density functional theory for thiol and thione tautomeric forms of thioacetic acid (TAA). At the B3LYP/6-311++G(d,p) level, thiol [CH3(C=O)SH] and thione [CH3(C=S)OH] were found more stable than anti forms and the energy differences between these two forms were computed to be ca. 6.7 kJ mol−1 and ca. 27 kJ mol−1, respectively. Barrier energies for thiol and thione forms of thioacetic acid were calculated by using the density functional theory [DFT(B3LYP)/6-311++G(d,p)] method contributing to more than 90% of the population in gas phase at room temperature and also reported a theoretical study on vibrational spectra of thiol and thione tautomeric forms of thioacetic acid obtained by the density functional theory. </span> </p> <p class="MsoNormal" style="text-align:justify;margin:0cm 46.2pt 0pt 36pt;"> <span style="font-size:8pt;" lang="en-us" xml:lang="en-us">  </span> </p> <p class="MsoNormal" style="text-align:justify;margin:0cm 0cm 0pt;"> <strong> <span style="font-size:8pt;" lang="en-us" xml:lang="en-us">  </span> </strong> </p> <div style="border-bottom:1pt solid;border-left:medium none;padding-bottom:1pt;padding-left:0cm;padding-right:0cm;border-top:medium none;border-right:medium none;padding-top:0cm;"> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <strong> <span style="line-height:150%;font-size:8pt;" lang="en-gb" xml:lang="en-gb"> <span>                  </span>Key Words </span> </strong> <span style="line-height:150%;font-size:8pt;" lang="en-gb" xml:lang="en-gb">: </span> <em> <span style="line-height:150%;font-size:8pt;" lang="en-us" xml:lang="en-us">thioacetic acid, DFT calculations, </span> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> <span style="line-height:150%;font-size:8pt;" lang="en-us" xml:lang="en-us">                  tautomerisation, PES, IR spectroscopy. </span> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%;margin:0cm 0cm 0pt;padding:0cm;"> <em> </em> </p> <p class="MsoNormal" style="text-align:justify;line-height:150%}, number={2}, publisher={Gazi University}