Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface

<table class="table-group" id="tab5"><tr><td><table class="table"><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr class="thead"><td align="left"> </td><td align="center">OOSOO</td><td align="center">SO<sub>2</sub></td><td align="center">SO<sub>4</sub> (<svg height="15.6375" id="M59" style="vertical-align:-3.38109pt" version="1.1" viewbox="0 0 23.275 15.6375" width="23.275" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
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q0 -140 73.5 -227.5t188.5 -87.5q73 0 119.5 37.5t86.5 116.5z" id="x43"></path></g>
<g transform="matrix(.012,-0,0,-.012,11.363,15.45)"><path d="M412 140l28 -9q0 -2 -35 -131h-373v23q112 112 161 170q59 70 92 127t33 115q0 63 -31 98t-86 35q-75 0 -137 -93l-22 20l57 81q55 59 135 59q69 0 118.5 -46.5t49.5 -122.5q0 -62 -29.5 -114t-102.5 -130l-141 -149h186q42 0 58.5 10.5t38.5 56.5z" id="x32"></path></g>
<g transform="matrix(.012,-0,0,-.012,17.075,15.45)"><path d="M478 437v-26q-39 -5 -53 -17.5t-35 -57.5q-68 -149 -142 -347h-28q-47 128 -138 350q-17 43 -30.5 54.5t-53.5 17.5v26h205v-26q-40 -4 -46.5 -14.5t6.5 -42.5q41 -115 95 -247q43 101 89 238q12 36 3.5 48.5t-50.5 17.5v26h178z" id="x76"></path></g>
</svg>)</td><td align="center">SO<sub>4</sub> (<svg height="15.65" id="M60" style="vertical-align:-3.39066pt" version="1.1" viewbox="0 0 23.275 15.65" width="23.275" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
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q0 -140 73.5 -227.5t188.5 -87.5q73 0 119.5 37.5t86.5 116.5z" id="x43"></path></g>
<g transform="matrix(.012,-0,0,-.012,11.363,15.45)"><path d="M285 378v-2q65 -13 102 -54.5t37 -97.5q0 -57 -30.5 -104.5t-74 -75t-85.5 -42t-72 -14.5q-31 0 -59.5 11t-40.5 23q-19 18 -16 36q1 16 23 33q13 10 24 0q58 -51 124 -51q55 0 88 40t33 112q0 64 -39 96.5t-88 32.5q-29 0 -64 -11l-6 29q77 25 118 57.5t41 84.5
q0 45 -26.5 69.5t-68.5 24.5q-67 0 -120 -79l-20 20l43 63q51 56 127 56h1q66 0 107 -37t41 -95q0 -42 -31 -71q-22 -23 -68 -54z" id="x33"></path></g>
<g transform="matrix(.012,-0,0,-.012,17.075,15.45)"><path d="M478 437v-26q-39 -5 -53 -17.5t-35 -57.5q-68 -149 -142 -347h-28q-47 128 -138 350q-17 43 -30.5 54.5t-53.5 17.5v26h205v-26q-40 -4 -46.5 -14.5t6.5 -42.5q41 -115 95 -247q43 101 89 238q12 36 3.5 48.5t-50.5 17.5v26h178z" id="x76"></path></g>
</svg>)</td></tr><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr><td align="left"><span style="width: 48.549999px;"><svg height="15.4375" id="M61" style="vertical-align:-3.41931pt" version="1.1" viewbox="0 0 48.549999 15.4375" width="48.549999" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
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</svg></span></td><td align="center">−0.2763</td><td align="center">−0.3472</td><td align="center">−0.3640</td><td align="center">−0.3772</td></tr><tr><td align="left"><span style="width: 45.375px;"><svg height="15.4375" id="M62" style="vertical-align:-3.41931pt" version="1.1" viewbox="0 0 45.375 15.4375" width="45.375" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.112)"><path d="M609 650l-19 -162l-30 -2q2 69 -14 94q-9 18 -28.5 26t-74.5 8h-88q-30 0 -37 -6.5t-12 -36.5l-41 -212h103q48 0 69 5.5t32 19t26 50.5h29l-40 -198h-30q2 58 -11.5 70.5t-85.5 12.5h-99l-30 -167q-17 -87 3 -101q18 -15 111 -15q59 0 89 7t54 27q8 7 15.5 16t16 21.5
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<g transform="matrix(.012,-0,0,-.012,10.8,15.187)"><path d="M495 163l30 -6q-19 -99 -36 -157h-453v28q63 5 77.5 20t14.5 78v400q0 63 -13 77t-75 19v28h261v-28q-61 -5 -74.5 -19t-13.5 -77v-395q0 -41 5 -59t18 -25q24 -13 96 -13q85 0 112 31q30 33 51 98z" id="x4C"></path></g><g transform="matrix(.012,-0,0,-.012,16.737,15.187)"><path d="M716 650v-28q-46 -3 -65 -15.5t-22 -43.5q-6 -54 -6 -162v-82q0 -184 -75 -264q-68 -69 -180 -69q-98 0 -160 48q-88 67 -88 238v249q0 66 -13.5 81t-73.5 20v28h258v-28q-59 -4 -72.5 -19t-13.5 -82v-227q0 -122 48 -188t140 -66q189 0 189 286v75q0 111 -7 165
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</svg></span></td><td align="center">−0.2153</td><td align="center">−0.1399</td><td align="center">−0.1613</td><td align="center">−0.3233</td></tr><tr><td align="left"><span style="width: 17.987499px;"><svg height="11.6375" id="M63" style="vertical-align:-0.1638pt" version="1.1" viewbox="0 0 17.987499 11.6375" width="17.987499" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.362)"><path d="M600 0h-557v24l268 633l28 8l261 -641v-24zM497 50l-194 489l-196 -489h390z" id="x394"></path></g><g transform="matrix(.017,-0,0,-.017,10.959,11.362)"><path d="M387 375q0 -16 -17 -31t-29 -15q-9 0 -12 13q-13 74 -80 74q-36 0 -61 -24.5t-25 -56.5t24 -51.5t68 -19.5q33 0 47 2l2 -7l-32 -42q-20 2 -54 2q-45 0 -74 -21.5t-29 -60.5q0 -41 28 -65.5t73 -24.5q78 0 145 67l17 -23q-33 -47 -84.5 -75t-111.5 -28q-70 0 -114.5 35.5
t-44.5 92.5q0 46 38 78t95 45v2q-35 10 -54.5 33t-19.5 52q0 55 53 88.5t122 33.5q67 0 98.5 -23.5t31.5 -49.5z" id="x1D700"></path></g>
</svg></span></td><td align="center">−0.0610</td><td align="center">−0.2073</td><td align="center">−0.2027</td><td align="center">−0.0539</td></tr><tr class="table-tr"><td colspan="5"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

HOMO and LUMO energies (in atomic unit) of OOSOO, SO<sub>2</sub>, SO<sub>4</sub>  (<svg height="15.6375" id="M57" style="vertical-align:-3.38109pt" version="1.1" viewbox="0 0 23.275 15.6375" width="23.275" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.363)"><path d="M614 175l29 -10q-33 -109 -57 -154q-121 -26 -184 -26q-90 0 -160.5 29t-112.5 77t-63.5 105.5t-21.5 119.5q0 157 108 253t277 96q36 0 71.5 -5t69 -13.5t36.5 -8.5q15 -102 20 -150l-29 -8q-20 79 -66.5 114t-128.5 35q-119 0 -187.5 -86t-68.5 -207
q0 -140 73.5 -227.5t188.5 -87.5q73 0 119.5 37.5t86.5 116.5z" id="x43"></path></g>
<g transform="matrix(.012,-0,0,-.012,11.363,15.45)"><path d="M412 140l28 -9q0 -2 -35 -131h-373v23q112 112 161 170q59 70 92 127t33 115q0 63 -31 98t-86 35q-75 0 -137 -93l-22 20l57 81q55 59 135 59q69 0 118.5 -46.5t49.5 -122.5q0 -62 -29.5 -114t-102.5 -130l-141 -149h186q42 0 58.5 10.5t38.5 56.5z" id="x32"></path></g>
<g transform="matrix(.012,-0,0,-.012,17.075,15.45)"><path d="M478 437v-26q-39 -5 -53 -17.5t-35 -57.5q-68 -149 -142 -347h-28q-47 128 -138 350q-17 43 -30.5 54.5t-53.5 17.5v26h205v-26q-40 -4 -46.5 -14.5t6.5 -42.5q41 -115 95 -247q43 101 89 238q12 36 3.5 48.5t-50.5 17.5v26h178z" id="x76"></path></g>
</svg>), and SO<sub>4</sub>  (<svg height="15.65" id="M58" style="vertical-align:-3.39066pt" version="1.1" viewbox="0 0 23.275 15.65" width="23.275" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.362)"><path d="M614 175l29 -10q-33 -109 -57 -154q-121 -26 -184 -26q-90 0 -160.5 29t-112.5 77t-63.5 105.5t-21.5 119.5q0 157 108 253t277 96q36 0 71.5 -5t69 -13.5t36.5 -8.5q15 -102 20 -150l-29 -8q-20 79 -66.5 114t-128.5 35q-119 0 -187.5 -86t-68.5 -207
q0 -140 73.5 -227.5t188.5 -87.5q73 0 119.5 37.5t86.5 116.5z" id="x43"></path></g>
<g transform="matrix(.012,-0,0,-.012,11.363,15.45)"><path d="M285 378v-2q65 -13 102 -54.5t37 -97.5q0 -57 -30.5 -104.5t-74 -75t-85.5 -42t-72 -14.5q-31 0 -59.5 11t-40.5 23q-19 18 -16 36q1 16 23 33q13 10 24 0q58 -51 124 -51q55 0 88 40t33 112q0 64 -39 96.5t-88 32.5q-29 0 -64 -11l-6 29q77 25 118 57.5t41 84.5
q0 45 -26.5 69.5t-68.5 24.5q-67 0 -120 -79l-20 20l43 63q51 56 127 56h1q66 0 107 -37t41 -95q0 -42 -31 -71q-22 -23 -68 -54z" id="x33"></path></g>
<g transform="matrix(.012,-0,0,-.012,17.075,15.45)"><path d="M478 437v-26q-39 -5 -53 -17.5t-35 -57.5q-68 -149 -142 -347h-28q-47 128 -138 350q-17 43 -30.5 54.5t-53.5 17.5v26h205v-26q-40 -4 -46.5 -14.5t6.5 -42.5q41 -115 95 -247q43 101 89 238q12 36 3.5 48.5t-50.5 17.5v26h178z" id="x76"></path></g>
</svg>) molecules.

The Scientific World Journal

tab5

Table 5

Table 5: Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface 