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A Method Suitable for Predicting the Crystal Densities of Cyclic Organic Fluorides
Author(s) -
Wang Guixiang,
Zhang Wenjing,
Liu Yan,
Gao Pin,
Gong Xuedong
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201903593
Subject(s) - detonation , explosive material , crystal (programming language) , fluorine , organic molecules , linear correlation , molecule , chemistry , computational chemistry , materials science , thermodynamics , organic chemistry , mathematics , physics , computer science , programming language , statistics
Crystal density is a basic and important parameter for predicting the detonation performance of explosives. In this study, the densities of 35 cyclic organic fluorides, a kind of compounds with wide applications, are investigated using three density functionals (B3LYP, B3PW91, M06‐2X) and six basis sets (such as 6–31G*, 6–31+G* and 6–31G**) via two approaches (A and B). Compared with the experimental results, the calculated densities by various methods are all overestimated. However, the densities obtained by M06‐2X/6‐31G* via the approach A show a good linear correlation with the experimental values, therefore, they can be systematically corrected using the correlation equation to reproduce the experimental crystal densities satisfactorily. In addition, the effects of various groups (−NO 2 , −CH 2 −, −CF(NO 2 ) 2 , −CNF 2 (NO 2 ) 2 , −CF 3 , −SF 5 , and −NF 2 ) on the densities of organic fluorides, which is helpful for the design of new fluorine‐containing molecules in terms of requirement, have also been discussed.