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- Title
The Heavier Analogues of Alkenes: A Theoretical Comparison of Unsaturated Group 15/14 Systems.
- Authors
Nauroozi, Djawed; Orthaber, Andreas
- Abstract
In this comprehensive study on unsaturated phosphorus compounds of the type R-P=CR2, R-P=N-R, and R-P=P-R, we investigated how the electronic, spectroscopic, and geometric parameters are influenced by different substituents by means of ab initio and DFT methods. The parent systems are studied with highly accurate theoretical methods and used to benchmark DFT methods. The substituent effects are rationalized based on orbital analysis of DFT calculations for phosphaalkenes, iminophosphanes, and diphosphenes in comparison with their analogous alkenes and imines. Theoretical data are also compared to experimental data if available. This study provides a broad picture of the use of DFT methods for unsaturated main group systems. Trends obtained from this study will enable a rational molecule design for selective manipulation of electronic and geometric properties.
- Subjects
ALKENES; HYDROCARBONS; PHOSPHORUS compound synthesis; NONMETALS; IMINES; AB initio quantum chemistry methods; QUANTUM chemistry
- Publication
European Journal of Inorganic Chemistry, 2016, Vol 2016, Issue 5, p709
- ISSN
1434-1948
- Publication type
Article
- DOI
10.1002/ejic.201500848