A comparative computational study of hydrogen and lithium-bonded complexes.
In: Journal of Chemical Physics, Jg. 133 (2010-10-14), Heft 14, S. 144307-144313
Online
academicJournal
Zugriff:
A computational study of hydrogen-bonded complexes of F3CH and C1H and of lithium-bonded complexes of F3CLi and CILi, with small molecules such as N2 and H2O was undertaken at the MP2/6-311++G(d,p) level of theory. Bond extensions and redshifts were obtained for the Cl[Single_Bond]H bond in the ClH complexes, while bond contractions and blueshifts were obtained for the C[Single_Bond]H bond in the F3CH complexes. By contrast, bond extensions and blueshifts were obtained for all of the lithium-bonded species. These results were rationalized using a model derived from perturbation theory. [ABSTRACT FROM AUTHOR]
Titel: |
A comparative computational study of hydrogen and lithium-bonded complexes.
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Autor/in / Beteiligte Person: | McDowell, Sean A. C. ; Marcellin, Rochelle C. |
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Zeitschrift: | Journal of Chemical Physics, Jg. 133 (2010-10-14), Heft 14, S. 144307-144313 |
Veröffentlichung: | 2010 |
Medientyp: | academicJournal |
ISSN: | 0021-9606 (print) |
DOI: | 10.1063/1.3494601 |
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