CPYA 4.210 #  X r zj??0DMSO50mM_wl  y@ y@@y@`y@y@y@y@y@z@ z@@z@`z@z@z@z@z@{@ {@@{@`{@{@{@{@{@|@ |@0|@@|@P|@`|@p|@|@|@|@|@|@|@|@|@}@}@ }@0}@@}@P}@`}@p}@}@}@}@}@}@}@}@}@~@~@ ~@0~@@~@P~@`~@p~@~@~@~@~@~@~@~@~@@@ @0@@@P@`@p@@@@@@@@@@@@@ @(@0@8@@@H@P@X@`@h@p@x@@@@,t,t,t,t,t,t,t,t,t,t,t,t,t,t,t,t r `jj??DMSO50mM_aI2 P n)&=:?ۃ4,nB?Re I?lBP?,oV?{w>]?] ]c?1H[i?IC!p?'乱t?$y?fuH?CA?nk?ୟ?H砒?ٞ1?Jh?|? *?I71[?\?z?FէS?VpD?A?-<Y?Kk?MS?QL4?)RT?nע?Dnu?Wf?V`?+Ta?fi?Dځy?%Q?]6?d?9Ɋ8? +JX,?$a?]ѵ?N)?¨l? ?[=p1Y?S?oG".?H2Q?q7?AM?G-O? ?S?ȇ2K?gެL?f3ș?P(h>?-X?[XI?}< ?,? BMt?_*??*gwl ?܈%?3A??q7wU?yƅh?n0#mx?9U.?X͎?UrL?OB0?ah ?goX? ?L?1c~|?*kCn?X\?W硼I?Ґ2?ht?hJ?0?HCd?>'縜? r |`{j??DMSO50mM_abs  MbX9?ʡE? r?n?v/?V-?x&?"~?ףp= ?sh|??d;O??MbX?n?x&1?Zd;O?d;O?+?{Gz?ˡE?/$?Cl?;On?7A`?333333?Q?ʡE?ףp= ??T㥛 ?K7A?Mb?Pn?S㥛?#~j??!rh?/$?J +?v/?HzG?MbX? rh?/$? rh?oʡ?V-?(\?m?S?ʡE?jt?Gz?/$?h|?5?= ףp=?M?|?5^?ffffff?X9v?"~?(\?d;O?-?㥛 ?n?bX9?bX9?7A`? +?zG?zG?x?x?l?x?x?x?zG? +?7A`?bX9?Q?-?d;O?I +?;On?|?5^?ʡE?/$??5^I ?Q?n?oʡ?/$?MbX?x&?ˡE??S㥛?"~j?x&1??-?Q?K?,t,t,t,t,t,t,t,t,t,t,t,t,t,t,t,t,t r `jj??DMSO50mM_aCOM P ~ I?$:##?2K?0_7?5?(?[uC?K޲??é'?WNu'KS?k?\Z?!?nM0?t!}Nt?:i?XJ ?3\?+D9?ݐ6?]߾?X ?, #)~?*[?E1cA?%r1?,c8)?AW(*?k4?gF?z`? ނ??mޱ?@&?HS2X?pzk6A?콶ޭ?>Ⱦ? r `jj??DMSO50mM_SUM P 1u?jY5?7U? y RY?ލv?y?rmj?t26?y#c??? S^?!і«?:V/E?QY?A,?nPL?`P1a?*B%?syޱ?3)$?Tޝ?'?. `;{8?CH?XX?H~h?Vw?%dž??9Y?M)a?w`?I3?o2 ?C|?zO?':?q59?Ǣ ?z<*?]?g{7?C`>?f?Z!S?"?;?qij?g\?=Y[?HpA䚸?2 {i?*N?kE?Il?dc5XT?$tq:?:z\'?0?vx\?J8?d͹v?jv?:nN?[K%?n2?5kS?Y?Jkn?!y>difference  col(SUM)-col(fitGL) c ?::>>SUM  col(aI2)+col(aCOM) c  ` `??>>aCOM 0.0003897*(693.106/(0.4089*sqrt(3.14159265359/2))) *exp(-2*((1239.8424/col(wl)-1239.8424/447.16)/0.4089)^2)2).36375)^2) + 0.22264*(2*766.96/3.14159265359)*(0.43334 /(4*(1239.8424/col(wl)-1239.8424/411.035)^2+0.43334^2))))))5359)59 c ؂-؂-?55r>>aI2 r 0.0006103*(438.4/(0.3673*sqrt(3.14159265359/2))) *exp(-2*((1239.8424/col(wl)-1239.8424/516.61)/0.3673)^2))^2)) c #c5fffff?Կ(G>>__WIOTN (  Gfffff?Կ(G G o92 R jwl u 8 wavelength, nm R jabs` u , measured absorbance R jaI2` u ( fitted I2 absorbance R jaCOM` , fitted complex absorbance R jSUM` u 0 fitted total absorbance R   R @ R  "&@+K R @*K R   R  P R   R @ R  "&@L* R @K* R   R  P R  R  R  R  R  R  s SpectrayC M C M C:\JCHEME Fr,,s x@@4@xxxxxx1@ ףp= ??98n17?  S2? ף= ף=Pd1 c F4w5 wmɿ>D?>> L4  4 c Fw5 wmɿ>D?>> L3  3 c 6dM6?%Zg? ) >>Legend  l "@ ) \L(3) measured \L(4) fitted c S  LO?L/Dl? N`  l "S    \c6(I\-(2) band) c 7}ז`?"7$? N`  l "7  \c4(complex band) c # M: -g??(j>>?_1 ( Xj-g??(j j x@@4@g1@ ףp= ??98 c sgڛw@c: ? >>D@YL  l "&rf  Absorbance c  % }@eKS >>BXB  l "& %  Wavelength, nm R j`# R j`# R j|`# R j`# R   R   R l "@ ? R @7  R  l " R  P R   R   R l "]U@S  ? R @?7x@ R  l " R  P R  R  R  R  R  R   T  Notes L Calculation of the contributions of I2 and complex absorptions with initial concentrations of 0.001 M I2 and 0.05 M DMSO (Figure 4a, two Gaussian bands) Estimated parameters / their errors from the GbFit.OPJ project: lmI2 516.60819 0.13036 AI2 438.39715 1.23449 wI2 0.36729 0.00111 lmCOM 447.15572 0.10325 ACOM 693.10637 2.10067 wCOM 0.40893 0.00107 Q 12.87332 0.135 Gaussian band parameters: I2 band complex band wavelength at band maximum (nm) 516.61 447.16 width (eV) 0.3673 0.4089 area 438.397 693.106 Estimated equilibrium quotient: Q=12.873 Initial concentrations: c(I2)=0.001 M c(DMSO)=0.05 M from Eq. 9: c(complex)=0.0003897 M c(I2)=0.0006103 M To calculate the contributions of the two absorbing species: 1. Set aI2 Column Values (Columns menu) as: 0.0006103*(438.4/(0.3673*sqrt(3.14159265359/2))) *exp(-2*((1239.8424/col(wl)-1239.8424/516.61)/0.3673)^2) 2. Set aDMSO Column Values (Columns menu) as: 0.0003897*(693.106/(0.4089*sqrt(3.14159265359/2))) *exp(-2*((1239.8424/col(wl)-1239.8424/447.16)/0.4089)^2) 3. Set SUM Column Values as: col(aI2)+col(aCOM) 4. Plotting datasets aI2, aCOM and SUM as Line Graphs, and abs as a Scatter Graph, you get the graph "Spectra".