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Supplementary Material for: The synthesis and theoretical investigation using DFT of 2,3-diphenylquinoxaline derivatives for electronic and photovoltaic effects

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Supplementary Material for:

The synthesis and theoretical investigation using DFT

of 2,3-diphenylquinoxaline derivatives for electronic and photovoltaic effects

Dorota Zając1*, Dariusz Przybylski 2, and Jadwiga Sołoducho1

1 Wrocław University of Science and Technology, Faculty of Chemistry, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland

2 Wrocław University of Science and Technology, Faculty of Microsystem Electronics and Photonics, Długa 61- 65, 53-633 Wrocław, Poland

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The xyz coordinates of the optimized structures of 2-cyano-3-(5-(8-(3,4-ethylenodioxythiophen-5-yl)- 2,3-diphenylquinoxalin-5-yl)thiophen-2-yl)acrylic acid (6):

C -0.56077100 -1.65347600 -0.00790500 C 0.14315100 -0.40330500 -0.00188200 C 1.57290500 -0.35760000 0.01972700 C 2.36107000 -1.56488100 0.02395400 C 1.63556100 -2.76418600 0.02404100 C 0.23502900 -2.80147700 0.00870000 H 2.17301200 -3.70772300 0.04050600 H -0.23598800 -3.78444200 0.00522600 C 0.05917600 1.91916100 -0.04815200 C 1.49852400 1.96645300 0.06911800 N -0.56376800 0.75082200 -0.04865300 N 2.19699500 0.84159200 0.06937200 C -0.80763800 3.12160800 -0.20521000 C -0.49182200 4.13832700 -1.12297300 C -2.00317200 3.21550700 0.52821800 C -1.35223700 5.22326200 -1.29977800 C -2.85279900 4.31065900 0.36279500 H -2.25665800 2.42277900 1.23352000 C -2.53089200 5.31703600 -0.55331100 H -1.10025300 5.99896600 -2.02613800 H -3.77244900 4.37662700 0.94847600 H -3.19886500 6.17072600 -0.68768700 C 2.28423900 3.22392500 0.22180600 C 1.88764700 4.23739900 1.11168300 C 3.48696700 3.37760300 -0.48987200 C 2.67368800 5.37865400 1.27991200 C 4.26194000 4.52780700 -0.33279300 H 3.80593000 2.58552800 -1.16864600 C 3.85838500 5.53174600 0.55314100

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H 2.35835500 6.15188600 1.98386000 H 5.18762200 4.63869500 -0.90206300 H 4.46734000 6.42971600 0.67985900 C -2.01943100 -1.75677300 -0.04599200 C -2.76040400 -2.93923700 -0.01120600 S -3.10346100 -0.38755800 -0.16649100 C -4.15342800 -2.76132000 -0.06747600 H -2.30384700 -3.92576500 0.04655600 C -4.53292200 -1.42221600 -0.14718500 H -4.85295000 -3.59510400 -0.08196800 C 3.82021000 -1.56298300 0.04205400 C 4.67059300 -2.65838000 -0.10760900 C 6.06113200 -2.34584200 0.01385200 C 6.28339000 -1.01757100 0.25395900 H 7.24630400 -0.52980100 0.38352200 C -5.80919800 -0.76687800 -0.29187100 H -5.73639100 0.26002400 -0.66549200 C -7.09435900 -1.19268000 -0.06707100 C -8.15795600 -0.30694600 -0.44606700 C -7.56791600 -2.49798100 0.50865600 N -9.00153000 0.43724200 -0.74839100 O -8.64342000 -2.97140200 0.24694600 O -6.73801300 -3.12219800 1.38435900 H -5.96221200 -2.56482900 1.56527400 H 0.96747900 4.12764000 1.68727400 H 0.42354800 4.07370500 -1.71311600 S 4.80261100 -0.11516700 0.32003800 C 6.55486100 -4.61960600 0.01371700 C 5.29869100 -4.80075300 -0.81880300 H 6.34213900 -4.84511800 1.07531900 H 7.35695100 -5.28260300 -0.33981400

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H 4.90971300 -5.82482700 -0.73471800 H 5.50846000 -4.57698400 -1.88013900 O 7.05038100 -3.28401600 -0.11233100 O 4.24995300 -3.93906200 -0.34818900

The xyz coordinates of the optimized structures of 2-cyano-3-(5-(2,3-diphenyl-8-(thiophen-2- yl)quinoxalin-5-yl)thiophen-2-yl)acrylic acid (7):

C -0.47697400 -2.04314000 -0.09586200 C 0.52237400 -1.01365400 -0.07017400 C 1.91616200 -1.33438300 -0.07225500 C 2.36417100 -2.69950400 -0.11677700 C 1.36106600 -3.67314700 -0.12614000 C -0.00397500 -3.35797900 -0.12094200 H 1.63799300 -4.72713100 -0.12154600 H -0.71084200 -4.18718900 -0.13752400 C 1.03635100 1.25238700 -0.05607300 C 2.44259700 0.92566700 0.04512300 N 0.13410600 0.28421000 -0.07725100 N 2.83091800 -0.33860400 0.00179000 C 0.50712800 2.64040300 -0.17560500 C 1.07043900 3.56433900 -1.07278600 C -0.62182800 3.01933500 0.57140600 C 0.51645400 4.83752400 -1.21637100 C -1.16220100 4.29961400 0.43964800 H -1.06765500 2.30099100 1.26089000 C -0.59596000 5.21192000 -0.45633000 H 0.95638400 5.54034100 -1.92717600 H -2.03179900 4.58501400 1.03582100 H -1.02282400 6.21145600 -0.56446900 C 3.52485100 1.93380200 0.22695300 C 3.39807100 2.99790500 1.13703300

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C 4.73299200 1.78153200 -0.47617900 C 4.45321900 3.89059600 1.33263000 C 5.77943400 2.68636500 -0.29192300 H 4.84037900 0.94628200 -1.16939700 C 5.64336100 3.74339500 0.61359100 H 4.34427700 4.70509400 2.05201800 H 6.70727200 2.56285300 -0.85496500 H 6.46420600 4.44871800 0.76166300 C -1.91488500 -1.76934100 -0.10809100 C -2.93246500 -2.72335100 -0.07324400 S -2.61362300 -0.16697500 -0.19670700 C -4.23461800 -2.19430400 -0.10609000 H -2.74348000 -3.79458800 -0.03057900 C -4.25885000 -0.80216200 -0.16693000 H -5.12436600 -2.82106400 -0.11631900 C 3.77434500 -3.09263700 -0.14623400 C 4.26275700 -4.35204000 -0.46486200 C 5.67195400 -4.47485700 -0.34963400 H 3.62403100 -5.17071300 -0.79467600 C 6.26456000 -3.30676000 0.06293400 H 6.22109200 -5.39037500 -0.56986400 H 7.32347800 -3.11420100 0.22710200 C -5.32684700 0.16093000 -0.28404700 H -4.99776000 1.14109600 -0.64499100 C -6.67493500 0.07311400 -0.04634700 C -7.48163200 1.20769500 -0.39481200 C -7.46027400 -1.08145300 0.51233400 N -8.11144600 2.14763700 -0.67141200 O -8.61888300 -1.26783500 0.24510300 O -6.81314900 -1.90496700 1.37704800 H -5.92406700 -1.55996700 1.56573900

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H 2.47648600 3.12088400 1.70749400 H 1.93659700 3.28176900 -1.67303100 S 5.11304500 -2.03280200 0.29177200

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