Some Novel Tricyclic Caged-Nitramines - A DFT Study-Reference-Cited by-同舟云学术

Some Novel Tricyclic Caged-Nitramines - A DFT Study

Published:2020-10-22 Issue: Volume: Page:35-48
ISSN:2581-9003
Container-title:Earthline Journal of Chemical Sciences
language:en
Short-container-title:EJCS

Author:

Türker Lemi

Abstract

A tricyclic caged-nitramine structure having embedded RDX base has been designed. It also has three etheric linkages in the cage structure. In that sense it reminds TEX structure but it has much better oxygen balance than RDX and TEX. Then two hetero atom exchange operation (N to O replacement) at a time has been carried out to produce different isomeric structures. Through optimization process (B3LYP/6-311++G(d,p)) they have yielded some conformers and stereoisomers. The effect of heteroatom replacement on various geometrical, quantum chemical and spectral properties of the isomers have been investigated and discussed.

Publisher

Earthline Publishers

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