Anharmonic Spectroscopic Investigation of Tellurophene and Its Perdeuterated Isotopomer: Application of Second-Order Perturbation Theory

<table>B3LYP/LANL2DZ(d,p) geometrical parameters (<svg height="11.9625" id="M1" style="vertical-align:-3.3907pt" version="1.1" viewbox="0 0 12.85 11.9625" width="12.85" 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="M393 379q-9 -16 -28 -29q-15 -10 -23 -2q-19 19 -36 19q-21 0 -52 -38q-57 -72 -82 -126l-40 -197q-23 -3 -75 -18l-7 7q49 196 74 335q7 43 -2 43q-7 0 -30 -14.5t-47 -37.5l-16 23q37 42 82 73t67 31q41 0 15 -113l-11 -50h4q41 71 85 117t77 46q29 0 45 -26
q13 -21 0 -43z" id="x1D45F"></path></g>
<g transform="matrix(.012,-0,0,-.012,7.238,11.762)"><path d="M391 364q0 -28 -20.5 -53.5t-50 -43.5t-70 -34t-73.5 -25t-68 -17v-29q0 -48 20 -81t65 -33q73 0 157 76l16 -23q-107 -113 -221 -113q-21 0 -40.5 6.5t-39 22t-31.5 47t-12 75.5q0 69 33.5 139.5t95.5 114.5q77 55 143 55q42 0 69 -24.5t27 -59.5zM313 350
q0 26 -14.5 40.5t-37.5 14.5q-32 0 -44 -7q-82 -46 -104 -175q200 49 200 127z" id="x1D452"></path></g>
</svg> structure) of tellurophene. The data reported in the round brackets refer to the B3LYP/LANL2DZ(d,p) vibrationally averaged geometry (<svg height="12.0625" id="M2" style="vertical-align:-3.46715pt" version="1.1" viewbox="0 0 13.85 12.0625" width="13.85" 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="M393 379q-9 -16 -28 -29q-15 -10 -23 -2q-19 19 -36 19q-21 0 -52 -38q-57 -72 -82 -126l-40 -197q-23 -3 -75 -18l-7 7q49 196 74 335q7 43 -2 43q-7 0 -30 -14.5t-47 -37.5l-16 23q37 42 82 73t67 31q41 0 15 -113l-11 -50h4q41 71 85 117t77 46q29 0 45 -26
q13 -21 0 -43z" id="x1D45F"></path></g>
<g transform="matrix(.012,-0,0,-.012,7.238,11.762)"><path d="M475 445l-64 -69q-119 -128 -289 -280q27 6 81 -15q66 -26 102 -26q48 0 111 93l23 -19q-41 -84 -75.5 -116.5t-73.5 -32.5q-37 0 -147 53q-43 21 -63 7q-22 -15 -38 -41q-4 -7 -11 -7q-8 10 -8 26q0 38 47 83l292 273q-32 -5 -67 -1q-63 7 -105 7q-32 0 -53.5 -22
t-47.5 -67l-25 13q15 39 38 78q40 66 83 66q57 0 120 -12q52 -10 80 -10q29 0 67 42z" id="x1D467"></path></g>
</svg> structure). The data reported in the square brackets refer to the experimental geometry [<a href="/journals/jqc/2014/860179/#B9">9</a>].</table>

Journal of Quantum Chemistry

fig1

Figure 1

Figure 1: Anharmonic Spectroscopic Investigation of Tellurophene and Its Perdeuterated Isotopomer: Application of Second-Order Perturbation Theory 