UNDERSTANDING THE STRUCTURE, SUBSTITUENT EFFECT, NATURAL BOND ANALYSIS AND AROMATICITY OF OSMABENZYNE: A DFT STUDY
The structures and properties of osmabenzyne and para-substituted osmabenzynes (X=F, Cl, Br, Me, NH2, OH, NO2, CHO, COOH) have been explored using theoretical methods. Frontier orbital analysis indicates the HOMO and LUMO are distributed on the ring carbon atoms, Os and Cl ligands. Time dependent de...
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| Autores principales: | , , |
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| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2015
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| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072015000400020 |
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