Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials

<table>The HOMO-LUMO gaps (<svg height="15.5125" id="M50" style="vertical-align:-3.27605pt" version="1.1" viewbox="0 0 35.862499 15.5125" width="35.862499" 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="M600 0h-557v24l268 633l28 8l261 -641v-24zM497 50l-194 489l-196 -489h390z" id="x394"></path></g>
<g transform="matrix(.012,-0,0,-.012,10.963,15.45)"><path d="M865 650q-1 -4 -4 -14t-4 -14q-62 -5 -77 -19.5t-29 -82.5l-74 -394q-12 -61 -0.5 -77t75.5 -21l-6 -28h-273l8 28q64 5 82 21t29 76l36 198h-380l-37 -197q-11 -64 0.5 -78.5t79.5 -19.5l-6 -28h-268l6 28q60 6 75.5 21.5t26.5 76.5l75 394q13 66 2 81.5t-77 20.5l8 28
h263l-6 -28q-58 -5 -75.5 -21t-30.5 -81l-26 -153h377l29 153q12 67 2 81t-74 21l5 28h268z" id="x1D43B"></path></g><g transform="matrix(.012,-0,0,-.012,21.398,15.45)"><path d="M535 230h-483v50h483v-50z" id="x2212"></path></g><g transform="matrix(.012,-0,0,-.012,28.382,15.45)"><path d="M559 163q-23 -66 -68 -163h-474l6 26q62 4 79.5 19.5t28.5 75.5l78 409q7 35 8.5 49t-8 25t-24 13t-51.5 5l5 28h266l-6 -28q-65 -5 -79.5 -18t-25.5 -74l-76 -406q-10 -57 14 -75q12 -13 96 -13q93 0 126 29q41 40 76 109z" id="x1D43F"></path></g>
</svg>) by B3LYP and the lowest excitation energies (<svg height="18.362499" id="M51" style="vertical-align:-5.76988pt" version="1.1" viewbox="0 0 18.262501 18.362499" width="18.262501" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.113)"><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
l14 20.5t15 23.5t13.5 21.5l29 -10q-52 -129 -71 -163h-500l6 28q66 4 83 17.5t28 73.5l77 409q11 61 -0.5 75.5t-78.5 18.5l10 28h467z" id="x1D438"></path></g>
<g transform="matrix(.012,-0,0,-.012,10.8,15.188)"><path d="M546 430q-14 -33 -37.5 -140t-38.5 -209q-29 -195 -156 -289q-29 -21 -70 -37t-78 -16q-62 0 -102.5 37t-40.5 69q0 27 26 48q19 15 25 -3q13 -43 46.5 -69t87.5 -26q55 0 83 21q29 22 50 65t43 140q14 64 29 163h-2q-55 -81 -149 -152q-59 -44 -102 -44q-23 0 -43.5 30
t-20.5 85q0 74 32.5 145.5t84.5 117.5q40 35 100 58.5t117 23.5q21 0 65 -8q30 -6 44 -6zM456 386q-40 16 -81 16q-29 0 -64 -13q-42 -17 -85 -97q-19 -36 -31.5 -86t-12.5 -86q0 -64 30 -64q20 0 52.5 21t60.5 52q74 81 95 123q26 62 36 134z" id="x1D454"></path></g>
</svg>) by TDDFT as a function of reciprocal chain length <svg height="7.9499998" id="M52" style="vertical-align:-0.1638pt" version="1.1" viewbox="0 0 8.6625004 7.9499998" width="8.6625004" 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="M495 86q-46 -47 -87 -72.5t-63 -25.5q-43 0 -16 107l49 210q7 34 8 50.5t-3 21t-13 4.5q-35 0 -109.5 -72.5t-115.5 -140.5q-21 -75 -38 -159q-50 -10 -76 -21l-6 8l84 340q8 35 -4 35q-17 0 -67 -46l-15 26q44 44 85.5 70.5t64.5 26.5q35 0 10 -103l-24 -98h2
q42 56 97 103.5t96 71.5q46 26 74 26q9 0 16 -2.5t14 -11.5t9.5 -24.5t-1 -44t-13.5 -68.5q-30 -117 -47 -200q-4 -19 -3.5 -25t6.5 -6q21 0 70 48z" id="x1D45B"></path></g>
</svg> in oligomers of PFV-<i>alt</i>-PDONV and PFV-<i>alt</i>-PDIH-PPV.</table>

International Journal of Photoenergy

fig4

Figure 4

Figure 4: Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials 