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MA1 CI, STO-3G, and 6-31G Study of Amino Derivatives of Diazaphenanthrenes
Peszke, J., Chrzastek, L. and Sliwa, W. MA1 CI, STO-3G, and 6-31G Study of Amino Derivatives of Diazaphenanthrenes Chemical Papers, Vol.58, No. 3, 2004, 176-183
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Document type:
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Článok z časopisu / Journal Article |
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Collection:
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Chemical papers
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| Attached Files |
| Name |
Description |
MIMEType |
Size |
Downloads |
n583a176.pdf
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583a176.pdf |
application/pdf |
457.54KB |
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| Author(s) |
Peszke, J.
Chrzastek, L.
Sliwa, W.
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| Title |
MA1 CI, STO-3G, and 6-31G Study of Amino Derivatives of Diazaphenanthrenes
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| Journal name |
Chemical Papers
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| Publication date |
2004
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| Year available |
2004
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| Volume number |
58
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| Issue number |
3
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| ISSN |
0366-6352
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| Start page |
176
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| End page |
183
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| Place of publication |
Poland
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| Publisher |
Versita
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| Collection year |
2004
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| Language |
english
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| Subject |
290000 Engineering and Technology
290600 Chemical Engineering
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| Abstract/Summary |
For aminodiazaphenanthrenes and acylaminodiazaphenanthrenes UV spectral values, total energy, and effective charges have been calculated by the AM1 CI 12 method, and the geometry optimized. Correlations of experimental and calculated wavenumber values of considered compounds show good compatibility. In the case of arninodiazaphenanthrenes total energy and effective charges, along with geometry optimization have been also calculated by the STO-3G and 6-31G double MP2 methods and the results have been compared.
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