From owner-chemistry@ccl.net Fri Apr 8 04:29:00 2011 From: "may abdelghani may01dz]*[yahoo.fr" To: CCL Subject: CCL: multiplicity of C-C bond from NBO results Message-Id: <-44315-110408042613-4064-4RlLy+AQbCub5wbwZT6Myw()server.ccl.net> X-Original-From: may abdelghani Content-Type: multipart/alternative; boundary="0-1857595063-1302251161=:75268" Date: Fri, 8 Apr 2011 09:26:01 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz a yahoo.fr] --0-1857595063-1302251161=:75268 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable dear CCL'ers =0A=0AAre the results below imply that the multiplicity of=0AC-C bond is th= ree, especially if we take into account the value of Wiberg bond=0Aindex, 2= .0294, =A0which suggests that the multiplicity of C-C bond is tow.=0A=0A1. = (1.95782) BD ( 1) C=A0 1- C=A0 2=A0=A0=A0=A0=A0=A0=20 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 ( 50.00%)=A0=A0 0.7071* C=A0 1 s= ( 29.77%)p 2.36( 70.11%)d 0.00(=A0 0.12%) =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=20 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 ( 50.00%)=A0=A0 0.7071* C=A0 2 s= ( 29.77%)p 2.36( 70.11%)d 0.00(=A0 0.12%) =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=20 =A0=A0 2. (1.84206) BD ( 2) C=A0 1- C=A0 2=A0=A0=A0=A0=A0=A0=20 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 ( 50.00%)=A0=A0 0.7071* C=A0 1 s= (=A0 0.00%)p 1.00( 99.91%)d 0.00(=A0 0.09%) =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=20 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 ( 50.00%)=A0=A0 0.7071* C=A0 2 s= (=A0 0.00%)p 1.00( 99.91%)d 0.00(=A0 0.09%) =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=20 =A0=A0 3. (1.72184) BD ( 3) C=A0 1- C=A0 2=A0=A0=A0=A0=A0=A0=20 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 ( 50.00%)=A0=A0 0.7071* C=A0 1 s= ( 21.27%)p 3.70( 78.62%)d 0.00(=A0 0.11%) =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=20 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 ( 50.00%)=A0=A0 0.7071* C=A0 2 s= ( 21.27%)p 3.70( 78.62%)d 0.00(=A0 0.11%) may abdelghani=09Laboratoire de chimie des mat=E9riaux et des vivants: Acti= vit=E9, R=E9activit=E9 - --0-1857595063-1302251161=:75268 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
dear CCL'ers
=0A=0A

Are the results below imply that the = multiplicity of=0AC-C bond is three, especially if we take int= o account the value of Wiberg bond=0Aind= ex, 2.0294,  which suggests t= hat <= span class=3D"hps">the multiplicity of C-C bond is tow.<= /span>

= =0A=0A1. (1.95782) BD ( 1) C  1- C  2    &nbs= p; 
          &n= bsp;    ( 50.00%)   0.7071* C  1 s( 29.77%)p = 2.36( 70.11%)d 0.00(  0.12%)
      &n= bsp;            = ;            &n= bsp;      
     =           ( 50.00%)  = ; 0.7071* C  2 s( 29.77%)p 2.36( 70.11%)d 0.00(  0.12%)
 =             &nb= sp; 
   2. (1.84206) BD ( 2) C  1- C  2 &= nbsp;    
       = ;        ( 50.00%)   0.7071* C  1 s(  0.00%)p 1.00( 99.91%)d 0.00(  0.09%)
 &nbs= p;            &= nbsp;           &nbs= p;          
 &n= bsp;            = ; ( 50.00%)   0.7071* C  2 s(  0.00%)p 1.00( 99.91%)d 0= .00(  0.09%)
         =             &nb= sp;            =    
   3. (1.72184) BD ( 3) C  1- C = 2      
     &n= bsp;         ( 50.00%)   = 0.7071* C  1 s( 21.27%)p 3.70( 78.62%)d 0.00(  0.11%)
          &nbs= p;            &= nbsp;           &nbs= p; 
          &n= bsp;    ( 50.00%)   0.7071* C  2 s( 21.27%)p = 3.70( 78.62%)d 0.00(  0.11%)







may abdelghani=09
Laboratoire de chimie des mat= =E9riaux et des vivants: Activit=E9, R=E9activit=E9


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