Alis Molekuele Stammsystem Overlay n1 (on Möbius)

• Möbius: gelb
• Hückel: grün

Die Differenzen NMR(Möbius-Hückel) sind als Radius der H-Protonen des 'Möbius-Isomers eingetragen.

• rot: NMR-shift im Möbiusisomer ist kleiner
• blau: NMR-shift im Möbiusisomer ist größer

Datei:Alis optimiertes Stammsystem Overlay n1 Moebius first.mol

<jmol>

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   <name>relative_nmrshifts</name>
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2. Position molecules
3. reset;
4. center {0.10710049 0.8821504 -0.085399985};
5. rotate z -3.07; rotate y 164.25; rotate z 121.12;
6. zoom 108.61;
7. translate x -3.0; translate y 7.0;
8. color molecules

wireframe spacefill off select molecule=2 color bonds green select molecule=1 color bonds yellow label "%i

2. color and size of protons in the Moebius-isomer accoring to rel shift vs Hueckel

select atomno=17; spacefill 0.216800; color atoms red; select atomno=18; spacefill 0.221700; color atoms red; select atomno=19; spacefill 0.049800; color atoms blue; select atomno=20; spacefill 0.245300; color atoms red; select atomno=21; spacefill 0.436900; color atoms blue; select atomno=22; spacefill 0.451500; color atoms blue; select atomno=23; spacefill 0.450200; color atoms red; select atomno=24; spacefill 1.019600; color atoms red; select atomno=25; spacefill 0.059500; color atoms blue; select atomno=26; spacefill 0.087400; color atoms blue; select atomno=27; spacefill 0.045500; color atoms blue; select atomno=44; spacefill 0.214900; color atoms red; select atomno=45; spacefill 0.096000; color atoms red; select atomno=46; spacefill 0.085100; color atoms blue; select atomno=47; spacefill 0.485900; color atoms red; select atomno=48; spacefill 0.101100; color atoms blue; select atomno=49; spacefill 0.111700; color atoms blue; select atomno=50; spacefill 0.312400; color atoms blue; select atomno=51; spacefill 0.584700; color atoms red; select atomno=52; spacefill 0.042500; color atoms blue; select atomno=53; spacefill 0.492000; color atoms red; select atomno=54; spacefill 0.085700; color atoms blue; select atomno=71; spacefill 0.091800; color atoms blue; select atomno=72; spacefill 0.230100; color atoms blue; select atomno=73; spacefill 0.604800; color atoms red; select atomno=74; spacefill 0.052100; color atoms red; select atomno=75; spacefill 0.442400; color atoms blue; select atomno=76; spacefill 0.499100; color atoms blue; select atomno=77; spacefill 0.080200; color atoms blue; select atomno=78; spacefill 0.951700; color atoms red; select atomno=79; spacefill 0.660400; color atoms red; select atomno=80; spacefill 0.474500; color atoms red; select atomno=81; spacefill 0.167200; color atoms blue; select atomno=82; spacefill 0.143800; color atoms blue; select atomno=83; spacefill 0.077400; color atoms red; select atomno=84; spacefill 0.187900; color atoms blue;

   </script>
 </jmolApplet>

</jmol>