Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells

<table>Optimized molecular structures of copper complexes in solution at the M06/<svg height="11.7875" id="M13" style="vertical-align:-0.15013pt" version="1.1" viewbox="0 0 135.64999 11.7875" width="135.64999" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.537)"><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(.017,-0,0,-.017,9.344,11.537)"><path d="M673 0h-245v28q47 6 58 16t1 39l-55 154h-213q-31 -87 -36 -129q-16 -47 -5 -61t68 -19v-28h-226v28q50 7 68.5 23.5t43.5 80.5l214 524l24 9l193 -536q23 -63 41.5 -79.5t68.5 -21.5v-28zM418 280l-81 255h-2q-74 -197 -101 -255h184z" id="x41"></path></g><g transform="matrix(.017,-0,0,-.017,21.09,11.537)"><path d="M719 650v-28q-43 -2 -62 -15t-22 -44q-6 -47 -6 -169v-403h-31l-426 524h-2v-251q0 -111 6 -169q4 -37 24 -50.5t72 -16.5v-28h-237v28q45 2 64.5 16t23.5 49q6 62 6 171v220q0 54 -3 68.5t-17 32.5q-16 19 -34.5 26.5t-54.5 10.5v28h147l418 -502h3v246q0 117 -7 166
q-4 34 -24.5 47t-73.5 15v28h236z" id="x4E"></path></g><g transform="matrix(.017,-0,0,-.017,33.72,11.537)"><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(.017,-0,0,-.017,42.865,11.537)"><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(.017,-0,0,-.017,51.025,11.537)"><path d="M43 650h280q194 0 282 -85q85 -82 85 -215q0 -173 -123 -267q-107 -83 -297 -83h-236v27q65 5 79.5 19.5t14.5 77.5v402q0 45 -6 62.5t-21.5 24t-57.5 9.5v28zM213 547v-416q0 -55 24.5 -75t81.5 -20q133 0 203 86t70 214q0 80 -30 143t-88 97q-66 41 -170 41
q-62 0 -78 -13q-13 -9 -13 -57z" id="x44"></path></g><g transform="matrix(.017,-0,0,-.017,63.519,11.537)"><path d="M561 176l29 -6q-25 -130 -36 -170h-517l-8 15l420 599h-173q-77 0 -102 -7t-39 -29q-19 -29 -35 -87l-29 1q9 111 12 183h24q9 -16 19 -20.5t34 -4.5h399l7 -14l-413 -594q48 -6 163 -6q94 0 131.5 7.5t58.5 29.5q28 29 55 103z" id="x5A"></path></g><g transform="matrix(.017,-0,0,-.017,77.56,11.537)"><path d="M535 230h-212v-233h-58v233h-213v50h213v210h58v-210h212v-50z" id="x2B"></path></g><g transform="matrix(.017,-0,0,-.017,91.312,11.537)"><path d="M43 650h280q194 0 282 -85q85 -82 85 -215q0 -173 -123 -267q-107 -83 -297 -83h-236v27q65 5 79.5 19.5t14.5 77.5v402q0 45 -6 62.5t-21.5 24t-57.5 9.5v28zM213 547v-416q0 -55 24.5 -75t81.5 -20q133 0 203 86t70 214q0 80 -30 143t-88 97q-66 41 -170 41
q-62 0 -78 -13q-13 -9 -13 -57z" id="x44"></path></g><g transform="matrix(.017,-0,0,-.017,103.806,11.537)"><path d="M561 176l29 -6q-25 -130 -36 -170h-517l-8 15l420 599h-173q-77 0 -102 -7t-39 -29q-19 -29 -35 -87l-29 1q9 111 12 183h24q9 -16 19 -20.5t34 -4.5h399l7 -14l-413 -594q48 -6 163 -6q94 0 131.5 7.5t58.5 29.5q28 29 55 103z" id="x5A"></path></g><g transform="matrix(.017,-0,0,-.017,114.056,11.537)"><path d="M687 650v-28q-52 -6 -71.5 -23t-47.5 -83q-142 -346 -208 -527h-31q-119 325 -207 545q-21 54 -39.5 68.5t-65.5 19.5v28h245v-28q-52 -5 -61.5 -15.5t3.5 -43.5q55 -157 166 -437h2q120 303 158 421q14 43 3.5 55.5t-71.5 19.5v28h225z" id="x56"></path></g><g transform="matrix(.017,-0,0,-.017,126.006,11.537)"><path d="M46 650h247q112 0 169 -41q64 -49 64 -141q0 -91 -56.5 -143t-138.5 -62q-23 -3 -45 -1l-74 19v-157q0 -63 15.5 -77t83.5 -19v-28h-271v28q60 5 74 20t14 77v400q0 65 -12.5 79t-69.5 18v28zM212 559v-245q31 -12 73 -12q59 0 102 38t43 124q0 77 -42.5 115.5
t-108.5 38.5q-44 0 -56 -12q-11 -8 -11 -47z" id="x50"></path></g>
</svg> level of theory.</table>

International Journal of Photoenergy

fig1

Figure 1

Figure 1: Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells 