The Heavier Analogues of Alkenes: A Theoretical Comparison of Unsaturated Group 15/14 Systems
2016 (English)In: European Journal of Inorganic Chemistry, ISSN 1434-1948, E-ISSN 1099-1948, no 5, 709-717 p.Article in journal (Refereed) PublishedText
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 phos-phaalkenes, 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.
Place, publisher, year, edition, pages
2016. no 5, 709-717 p.
Phosphaalkenes, Diphosphene, Iminophosphane, Ab initio calculations, Electronic structure
IdentifiersURN: urn:nbn:se:uu:diva-283667DOI: 10.1002/ejic.201500848ISI: 000371662000020OAI: oai:DiVA.org:uu-283667DiVA: diva2:919526
FunderSwedish Research CouncilSwedish National Infrastructure for Computing (SNIC), snic2014-1-332