The Rhodathiabenzene and Rhodaoxabenzene: Structure and Bonding and Density Functional Calculations
The electronic structure and properties of the rhodathiabenzene and rhodaoxabenzne isomers have been investigated using the hybrid density functional mpw1pw91 theory. The energetic aspect shows that I-isomer is the most stable isomer. Molecular orbital analysis shows linear correlation between hardness and anisotropic polarizability values of rhodaoxabenzene isomers. These calculations indicate a linear relation between ΣBO R (sum of Wiberg indices in ring) and relative energy for rhodathiabenzene. The atoms in molecule analysis indicates a correlation between r(Rh-X; X=C, S, P, O) bonds and the electron density of bond critical point in all species.
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Digital revista |
| Language: | English |
| Published: |
Sociedad Química de México A.C.
2014
|
| Online Access: | http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2014000100006 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Summary: | The electronic structure and properties of the rhodathiabenzene and rhodaoxabenzne isomers have been investigated using the hybrid density functional mpw1pw91 theory. The energetic aspect shows that I-isomer is the most stable isomer. Molecular orbital analysis shows linear correlation between hardness and anisotropic polarizability values of rhodaoxabenzene isomers. These calculations indicate a linear relation between ΣBO R (sum of Wiberg indices in ring) and relative energy for rhodathiabenzene. The atoms in molecule analysis indicates a correlation between r(Rh-X; X=C, S, P, O) bonds and the electron density of bond critical point in all species. |
|---|