An experimental and theoretical approach to phosphonodithioato complexes: molecular orbital analysis by hybrid-DFT and EHT calculations on <i>trans</i>-bis[<i>O</i>-alkyl-phenylphosphonodithioato]Ni<sup>II</sup>, and vibrational assignments
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Bibliographic record
Abstract
The synthesis and the full spectroscopic characterization (FT-IR, FT-Raman, 31 P CP MAS NMR) of trans-bis[O-ethyl-phenylphosphonodithioato]Ni II (3) are reported. On the basis of hybrid-Density Functional Theory (DFT) calculations and Extended Hückel Theory (EHT) calculations, performed on the simpler trans-bis[O-methyl-phenyl phos phono dithioato]Ni II (2) model complex, the electronic structures of phosphonodithioato complexes in their ground states are fully described, and in particular the vibrational features are deeply analyzed, allowing an unprecedented insight into the vibrational features of trans-bis-O-methyl-phenylphosphono- and trans-bis(isopropylamidophosphono)-dithioato complexes of nickel(II), palladium(II), and platinum(II).Key words: phosphonodithioato complexes, IR, Raman, DFT calculation.
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| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 0.000 |
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