From owner-chemistry@ccl.net Thu Apr 28 21:07:00 2011 From: "may abdelghani may01dz]=[yahoo.fr" To: CCL Subject: CCL: Predominantly covalent(ionic) bonds from NBO analysis Message-Id: <-44482-110428202951-19573-B33sNrGTfufTiJ0DO+K2SQ ~~ server.ccl.net> X-Original-From: may abdelghani Content-Type: multipart/alternative; boundary="0-1297186526-1304036979=:70018" Date: Fri, 29 Apr 2011 01:29:39 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz^yahoo.fr] --0-1297186526-1304036979=:70018 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hello, =0A=0AWe can say, from the NBO results below, that C-Ti bond is Predominant= ly=0Acovalent, and that of C-Sn has an ionic character ?=E2=80=A6thank you = very much; 3. (1.82174) BD ( 1) C=C2=A0 1-Ti 1=C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0 ( 58.8= 3%)=C2=A0=C2=A0 0.7670* C=C2=A0 1 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= s( 25.33%)p 2.95( 74.65%)d 0.00(=C2=A0 0.02%) =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 ( 41.17%)=C2=A0=C2=A0 0.6416*Ti 2=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0 s( 17.26%)p 0.00(=C2=A0 0.04%)d 4.79( 82.70%) 5. (1.96486) BD ( 1) C=C2=A0 3-Sn 1=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=20 =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0 ( 75.13%)=C2=A0=C2=A0 0.8668* C=C2=A0 3=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 s( 26.35%)p 2.79( 73.58%)d 0.00(=C2=A0 0.07%= ) =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0 ( 24.87%)=C2=A0=C2=A0 0.4987*Sn 1=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 s( 23.27%)p 3.29( 76.56%)d 0.01(=C2=A0 0.17%= )=20 =0A=0A may abdelghani=09Laboratoire de chimie des mat=C3=A9riaux et des vivants: A= ctivit=C3=A9, R=C3=A9activit=C3=A9 --0-1297186526-1304036979=:70018 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Hello,
=0A=0A

We can say, from the NBO results below, th= at C-Ti bond is Predominantly=0Acovalent, and that of C-Sn has an ionic cha= racter ?=E2=80=A6thank you very much;


3. (1.82174) BD ( 1) C  1-Ti 1

         ( 58.83%)   0.7670* C&nb= sp; 1             s( 25.33%)p 2.95( 74.65%)d = 0.00(  0.02%)
          ( 41.17%) &nb= sp; 0.6416*Ti 2          =      s( 17.26%)p 0.00(  0.04%)d 4.79( 82.70%)

<= p class=3D"MsoNormal">

5. (1.96486) BD ( 1) C=   3-Sn 1      
   &nb= sp;           ( 75.13%)&n= bsp;  0.8668* C  3        = ;  s( 26.35%)p 2.79( 73.58%)d 0.00(  0.07%)
          &nbs= p;     ( 24.87%)   0.4987*Sn 1  &nb= sp;       s( 23.27%)p 3.29( 76.56%)d 0.01(&nb= sp; 0.17%)

=0A=0A




may abdelghani=09
Laboratoire de chimie des mat=C3=A9riaux= et des vivants: Activit=C3=A9, R=C3=A9activit=C3=A9

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