GVB and POAV analysis of rehybridization and π-orbital misalignment in non-planar conjugated systems
In: Chemical Physics Letters, Jg. 125 (1986-04-01), S. 231-234
Online
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Zugriff:
GVB(6)/STO-6G wavefunctions for torsionally twisted ethylene have been shown to produce results in excellent agreement with the assumptions and predictions of the π-orbital axis vector (POAV) model. Analysis of the GVB electron pair functions shows that the dislocations in bonding which remain after structural adjustment are primarily absorbed by the π-system (as assumed in the POAV approach). In addition the amount of rehybridization (as measured by the s-character of the π-orbital) and the torsional angles of the π-orbital axis vectors obtained from the POAV and GVB calculations are in good agreement. The results support the suggestion that the POAV model provides an upper bound for π-orbital axis vector torsional angles, and lend confidence to the utility of the approach.
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GVB and POAV analysis of rehybridization and π-orbital misalignment in non-planar conjugated systems
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Autor/in / Beteiligte Person: | Haddon, Robert C. |
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Zeitschrift: | Chemical Physics Letters, Jg. 125 (1986-04-01), S. 231-234 |
Veröffentlichung: | Elsevier BV, 1986 |
Medientyp: | unknown |
ISSN: | 0009-2614 (print) |
DOI: | 10.1016/0009-2614(86)87055-5 |
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