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The Computed Aromaticity of the Tetra-Substituted Cyclobutadiene Ring in Various Complexes
| Content Provider | Semantic Scholar |
|---|---|
| Author | Tarko, Laszlo Maganu, Maria |
| Copyright Year | 2011 |
| Abstract | The paper presents the results of computations regarding the aromaticity of the tetra-substituted cyclobutadiene ring in [Z 4 C]L type complexes, using TOPAZ algorithm. There are no “double” bonds in the tetra-substituted cyclobutadiene ring in the analyzed complexes. The substituents Z = -CO-R (R = H, CH 3 , OH, OCH 3 ) increase the aromaticity more than Z = -O-R (R = H, CH 3 , Ph) substituents. The ligands L = PdCl 2 and L = Fe(CO) 3 increase the aromaticity more than other analyzed ligands. The influence of Mo(CO) 4 ligand is ambiguous. The complexes Z = H ; L = Mo(CO) 4 and Z = COOH ; L = PdCl 2 present the largest computed aromaticity of the cyclobutadiene ring (A ~ 242 when A cyclobutadiene = - 1000, A cyclohexane = 0 and A benzene = 1000). In addition, in the complexes where L = Fe(CO) 3 all C – L bonds are computed as “coordinative”; on the contrary, in the complexes where Z = H, CH 3 , C(CH 3 ) 3 , Si(CH 3 ) 3 , Ph; L = NiCl 2 , PtCl 2 all C – L bonds are computed as “single”. In dimers of [Z 4 C]L complexes the aromaticity of the cyclobutadiene ring(s) seems to be larger. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://www.revistadechimie.ro/pdf/TARKO%20L.pdf%205%2011.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
