ࡱ> [ ~bjbj 8ΐΐ~ ++++ 7+0Kaaaa<<<$5B<<<<<aa(((<aa(<(((a t|hl+(p0(((H<<(<<<<<(<<<<<<<<<<<<<<<< : Sir, For a complex like (drawn in figure), I found two types of data for charge decomposition. CDA and ECDA data are given. I found from CDA data that Cl donates electron to the aromatic ring by [d - b = -0.195824 ] electron. On the other hand, ECDA result shows CT( 1-> 2) - CT( 2-> 1) for all electrons: 0.0732. i.e, ring donates electron to electronegative Cl atom. Fragment one is the aromatic ring (-one Cl) and fragment 2 is Cl atom. Which data is correct? Waiting for reply, Partha  EMBED ChemDraw.Document.6.0  ============= Charge decomposition analysis (CDA) result ============= d = The number of electrons donated from fragment 1 to fragment 2 b = The number of electrons back donated from fragment 2 to fragment 1 r = The number of electrons involved in repulsive polarization **** Result for alpha electrons **** Result for all electrons: d= -0.042429 b= 0.153395 d - b = -0.195824 r= 0.018996 ========== Extended Charge decomposition analysis (ECDA) ========== **** Result for alpha electrons **** Contribution to all occupied complex orbital: Occupied, virtual orbitals of fragment 1: 10419.5844% 26.7444% Occupied, virtual orbitals of fragment 2: 756.8508% 96.8204% Contribution to all virtual complex orbital: Occupied, virtual orbitals of fragment 1: 80.4156% 33173.2556% Occupied, virtual orbitals of fragment 2: 43.1492% 903.1796% PL( 1) + CT( 1-> 2) = 0.8042 PL( 1) + CT( 2-> 1) = 0.2674 PL( 2) + CT( 1-> 2) = 0.9682 PL( 2) + CT( 2-> 1) = 0.4315 The net electrons obtained by frag. 2 = CT( 1-> 2) - CT( 2-> 1) = 0.5367 **** Result for beta electrons **** Contribution to all occupied complex orbital: Occupied, virtual orbitals of fragment 1: 10465.3433% 81.0101% Occupied, virtual orbitals of fragment 2: 853.1465% 0.5001% Contribution to all virtual complex orbital: Occupied, virtual orbitals of fragment 1: 34.6567% 33118.9899% Occupied, virtual orbitals of fragment 2: 46.8535% 899.4999% PL( 1) + CT( 1-> 2) = 0.3466 PL( 1) + CT( 2-> 1) = 0.8101 PL( 2) + CT( 1-> 2) = 0.0050 PL( 2) + CT( 2-> 1) = 0.4685 The net electrons obtained by frag. 2 = CT( 1-> 2) - CT( 2-> 1) = -0.4635 CT( 1-> 2) - CT( 2-> 1) for all electrons: 0.0732 )+3<=_`{     ~jb h76UVjh76Uhk|hfh$3h76`  Z ) * d e f E v : gd$3gd$3gdf Z\ jCDz{|~gd$36&P1h:p$ / =!"#$% Dd r0  # A"\,jqD@=\,jqTL$)>90x\ xՙ$7d Im@2hR,RDDY%EVtUqĥtFѨ̴<:2.c:{]jѩ3f;9& ΁?˷/?\ODaO pȮoL^`'5P_IOY2ؐ`Q;"L@?>r??Ggl-EOYhpY \Զhw)BI7^N#eLC$/QY\UIWIo݊dYżXzH|̫W(SmԪ C93vyxA`4捽[IG}Xd:R42<-X/=P([ׂ_L ABTZiQ`|jLq]s8XOhn~Y~5'9z}pױ7eh)i=h\4N+Q4y0~S;sݗ}@YԖ~~`b+嫭jGrl^ 8\`?_=A>8kC{@qB =~q81Jz02ڴs.EM߿߼|Ot~ Ɖ"ͽ>-X|^td_l sv`hEklCބyT?|W GcG[<ңcrߍ}wA}zkvnDz{7R QqCݷu+_o/Ocս\rܻù(r}]e ͗=}\ Em۽Grb@}~sԘuOj.]OuQ`K{җ{Bu6AoNkSOKGk__DYڣ:14M뎽6NQz7N*3ɫ'Nq4. 00wZnRqĉz4NK\1v|;1s+N{Q={Ug5{j{jh#.@|:soi<C7"šќk&6뎽6Qz?,?y4xi5wㄱi`M @+H7NqRX2׃~]0MTgVW[9vu )hC_ͧ=0kCGƆ0٦>>ПČ4fS{SƉJ}q8 aiĉ9U_ї8QIub4O?0~y_lj?nigݥK~5>mlGJ~{M~}@փō<؏zp_e>5gd_S~3(8g6Uye/4.ZOx~ߟ9(~O7霛HCR\wHC&;$ҡ~͜לbNlRH3Wqn S"YH=㾯ӈS_Fq :14Mu' $+aoT{#}ECO>צpG* }TeP uou+_oۍ0[$j= D${/콘{͑o @~J/"RmdԷG;~x/,ޒe9W6Px@֛*L|W}.u$Vt7?@SƇZo!"W76'ɿ{]vbC/בo鈫0ִ#UE>]wFYڣ:14M溎V¹xzse=֝,7Gs|&9 =|\p{b4@S\d}$N}R8p+9swlΩ+UrN=ڣ:14M溎?m=rq_69we9OŸ'ќІzD \ev6''g|!'66fM5eJ@O\-{]?m.i枹A=?xvGOU.iܱү3Kiпa"{ޕU+'Aa}[m vAt~9.>{@ =&Zv\?Ӱr}u%ɞZ,E?bpQUo_n-AP@%U -^Ѵ|ˆQ@T^읰EڷyJˊȂA2̀LȍxE2qnqx4\\_$M#l!Yi H=$K=0}H¦?ZB_fZ \$oH"G?T@+WR͸ (%CK%..6oUYK4Hd9)-g_A •Iz2xo<,^E>- fh)ŞlA[YDf@(yol39, Da>=4:vQtm'$ByqdHB]~'6 7cl_Rt%Z/Y 5/l+-u^˅F$Ikre;kX3;o ET(b1dg f,NW{ <}øF)&Gu]oloXT-6KpRj ֺJ71(JMPwLa7%ln@un&1>m7~o5]6˽7|9o܌=oslFPcgo2{kA>`0bwӢHVy(4{YyJ֎Jimff%75s%llO/3.5 R^;R|QWo57 O,g'ڽ.n6r(v%2SzRʻː)ƫe`|J;::Y;;#h1U/g<} Ni^ӳZ}[uQ͇:'K(#$SdOr!!$B{L5p_UUC) MEF !"#$%&'()*+,-./0123456789:;<=>?@ABCDaGHIJKLQNOPRTUVWXYZ[\]^_`Root Entry  Fp@hlData  WordDocument 8ObjectPool Pxzhlp@hl_1658312074!mA. `zhl`zhlOle EPRINT TObjInfo  !"#$%&'()*+,-./0123456789:;<=?@ABCEFGHJ VjCD0100ChemDraw 8.0C>83#v g @@3 :;<   `  3xx# $$$$2$ArialTimes New Romanx,, g(,, lJ'- EMF TVfZU"   K XKRp8"ArialU/=U0=X"4wX=P@*HHl.TM0w|M0w"4wI!4wP$Pl4P``O/Xn||Xh||dv%   % + % + Rp"Arial*@|% |*] |(|`.X|PL/HH/1*l~^M0w"4wI!4wP<P4P4``4U@̳@@XU||dv% +  TT@5@+ LPN8 % &% pr6pl % &% (  +  % ( '% &% 6[ +  % ( '% (  % ( % &% pl6H  % &% (  +  % ( '%  % ( % &% H 6! l % &% (  +  % ( '% &% H 6 [ +  % ( '% (  % ( % &% ! l6! r % &% (  +  % ( '%  % ( % &% ! r6v  % &% (  +  % ( '% &%  6g * +  % ( '% (  % ( % &%  6pr % &% (  +  % ( '%  % ( % &% pr6 % &% (  +  % ( '%  % ( % &% 6r % &% (  +  % ( '% &% 6 +  % ( '% (  % ( % &% r6l % &% (  +  % ( '%  % ( % &% l6 % &% (  +  % ( '% &% [6 +  % ( '% (  % ( % &% 6pl % &% (  +  % ( '% % "%  % ( % "% " TT@5@"LPC8 " TT@5@"LPu, % % "% "% " TT^g@5@"LPO? 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