Theoretical study of the pathway for diazine ring formation in a series of 4-dimethylaminonaphthalic acid derivatives under Vilsmeier-Haack reaction conditions |
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| Authors: | L. D. Patsenker |
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| Affiliation: | (1) Computer-Chemie-Centrum, Friedrich-Alexander-Universit?t Erlangen-N?rnberg, N?gelsbachstrsse 25, 91052 Erlangen, Germany;(2) Excellence Cluster Engineering of Advanced Materials, Friedrich-Alexander-Universit?t Erlangen-N?rnberg, N?gelsbachstrasse 49b, 91052 Erlangen, Germany;(3) Department of Chemistry, Faculty of Science and Letters, Kırklareli University, Kavaklı Campus, 39050 Kırklareli, Turkey;(4) Technische Universit?t Clausthal, Institut f?r Organische Chemie, Leibnizstrasse 6, 38678 Clausthal-Zellerfeld, Germany; |
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| Abstract: | Using the semiempirical quantum-chemical PM3 method, we have studied the formation of a quaternized diazine ring in a series of 4-dimethylaminonaphthalic acid derivatives under Vilsmeier-Haack reaction conditions. We have established that the reaction may occur via a two-step cycloisomerization of the intermediate Vilsmeier adduct, through six-center cyclic transition states. Institute of Single Crystals, National Academy of Sciences of Ukraine, 60 Prospekt Lenina, Khar'kov 310001, Ukraine. Translated from Teoreticheskaya i éksperimental'naya Khimiya, Vol. 36, No. 4, pp. 201–205, July–August, 2000. |
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