Comparative simulation study of chemical synthesis of energetic (R)‐1,2,4‐butanetriol trinitrate plasticizer
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DOI: 10.1002/qua.25402
Abstract: A chemical synthesis method that involved aldol condensation and betenediol epoxidation was designed with the aid of Gaussian 09 and Materials Studio 6.0 software to accomplish simulation of the corresponding preparation processes of (R)-1,2,4-butanetriol trinitrate… read more here.
Keywords: butanetriol trinitrate; reaction; chemical synthesis; simulation ... See more keywords
Computational study of Simultaneous synthesis of optically active (RS)-1,2,4-butanetriol trinitrate (BTTN)
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DOI: 10.1007/s00894-017-3414-9
Abstract: AbstractIn respective water or ethanol polarizable continuum cavity environments, simultaneous aldol condensation was performed using density functional theory (DFT) computational method to model the synthesis of optically active (RS)-1,2,4-butanetriol trinitrate (BTTN). The results of reaction… read more here.
Keywords: optically active; synthesis optically; active butanetriol; butanetriol trinitrate ... See more keywords