Conformational analysis of 5,5-bis(halomethyl)-1,3-dioxanes

Conformational analysis of 5,5-bis(halomethyl)-1,3-dioxanes

Investigation of stationary points on the potential energy surface of a number of 5,5-bis(halomethyl)-1,3-dioxanes using DFT-approximation of PBE/3ζ revealed the only path of chair form interconversion proceeding through an intermediate minimum corresponding to a 2,5- twist -conformer.

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Veröffentlicht in:Russian journal of organic chemistry 2017, Vol.53 (5), p.717-719
Hauptverfasser: Khazhiev, Sh. Yu, Khusainov, M. A.
Format: Artikel
Sprache:eng
Schlagworte:
Approximation
Chemistry
Chemistry and Materials Science
Conformational analysis
Energy consumption
Organic Chemistry
Potential energy
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Zusammenfassung:Investigation of stationary points on the potential energy surface of a number of 5,5-bis(halomethyl)-1,3-dioxanes using DFT-approximation of PBE/3ζ revealed the only path of chair form interconversion proceeding through an intermediate minimum corresponding to a 2,5- twist -conformer.
ISSN:1070-4280
1608-3393
DOI:10.1134/S1070428017050116