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 gx:?ёA?|H?@BP?TI_UV?EIIB]?,B1c?Q&Vh?p4 Sp?1~?j++WX?"&{T?e l?ŴL?j,a]?Ete ?X몧 ?_o?G?e& ??x8N?xhc0?pj?xQY?x7?P.??q*?ǻY?1j?zXs?9?)&-?_?l ק"?-}e?!i?'?K^?I=U?wBE??8ETK?rh?`cA?F41g?vqilj?xd?B(?]?`X?WPw?D? +V?m'?v9,?py.?Ҥ`-?3Vc(?[ ?FP ??`B?6??BiBy?+ȋ?F?8Ed?QQ,'?*x?Dg??ED?Q?; ?eCZ?~ms8?| (DhX?R=~?Db_?iDrw?DfV?M?P$h??Pty&??v?Aנc? m,?S!?Yݸ?GkƷ?io?lZ?A%Y⻴? ̳?۹@?+H;?t=3?z!(h?I?Iӭ?)l?l?[Kͩ?$6 ?-?h?GMI? r `jj??DMSO50mM_SUM P Tph|?ٍhZ?ZU.B1?,Ր斨?R-?I]?]???/I?EE?$N?M%M?bw?a] J?HI[I?i:B?ſ?+?1H?PYC8 ?Oo?к?c^? Y?8Q?0gQ?al?J!?*ߝ?zPWE8?y/X?Cfsv?Ħ ,?p r?:_?RcR?P ?S!?@D槠$?pO9?E8M?Ulr`?>difference  col(SUM)-col(fitGL) c ?::>>SUM  col(aI2)+col(aCOM) c  ` `??>>aCOM 0.00036975*((1-0.15617)*(745.789/(0.37148*sqrt(3.14159265359/2))) *exp(-2*((1239.8424/col(wl)-1239.8424/449.278)/0.37148)^2) + 0.15617*(2*745.789/3.14159265359)*(0.37597/ (4.*(1239.8424/col(wl)-1239.8424/407.972)^2+0.37597^2)))5359)59 c ؂-؂-?55r>>aI2 r 0.00063025*(434.32/(0.36435*sqrt(3.14159265359/2))) *exp(-2*((1239.8424/col(wl)-1239.8424/516.025)/0.36435)^2) c #c5fffff?Կ(G>>__WIOTN (  Gfffff?Կ(G G o92 R jwl u 8 wavelength, nm R jabs` u D measured absorbance R jaI2` u @ fitted I2 absorbance R jaCOM` 8 fitted complex absorbance R jSUM` u 0 fitted total absorbance R   R @ R  "&@+K R @*K R   R  P R   R @ R  "&@L* R @K* R   R  P R  R  R  R  R  R  s SpectraC M C M C:\JCHEME Fr,,s x@@4@xxxxxx1@ ףp= ??98n17?  S2? ף= ף=Pd1 c F4w5 wmɿ>D?>> L4  4 c Fw5 wmɿ>D?>> L3  3 c 6dM6?%Zg? ) >>Legend  l "@ ) \L(3) measured \L(4) fitted c F  ]`;eU?<? N`  l "F    \c6(I\-(2) band) c 7}ז`?"7$? 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  Calculation of the contributions of I2 and complex absorptions with initial concentrations of 0.001 M I2 and 0.05 M DMSO (Figure 4b, Gaussian & Gaussian+Lorentzian band) Estimated parameters / their errors from the GLbfit.OPJ project: Gaussian I2 band lmI2 516.02052 0.1085 AI2 434.31684 1.0097 wI2 0.36435 0.00089 G+L complex band Glm 449.27807 0.3862 Llm 407.97215 1.28453 ACOM 745.78861 11.83505 Gw 0.37148 0.00398 Lw 0.37597 0.04407 Lorentz part: xL 0.15617 0.03323 Eq. quotient: Q 11.82072 0.10117 Band parameters: I2 band complex band Gaussian wavelength at band maximum (nm) 516.02 449.28 width (eV) 0.36435 0.37148 area 434.32 745.79 Lorentzian wavelength at band maximum (nm) -- 407.97 width (eV) -- 0.37597 area -- 745.79 Estimated equilibrium quotient: Q=11.82 Initial concentrations: c(I2)=0.001 M c(DMSO)=0.05 M from Eq. 9: c(complex)=0.00036975 M c(I2)=0.00063025 M To calculate the contributions of the two absorbing species: 1. Set aI2 Column Values (Columns menu) as: 0.00063025*(434.32/(0.36435*sqrt(3.14159265359/2))) *exp(-2*((1239.8424/col(wl)-1239.8424/516.025)/0.36435)^2) 2. Set aDMSO Column Values (Columns menu) as: 0.00036975*((1-0.15617)*(745.789/(0.37148*sqrt(3.14159265359/2))) *exp(-2*((1239.8424/col(wl)-1239.8424/449.278)/0.37148)^2) + 0.15617*(2*745.789/3.14159265359)*(0.37597/ (4.*(1239.8424/col(wl)-1239.8424/407.972)^2+0.37597^2))) 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 diagram "Spectra".