The molecular designs and properties of asymmetric heterocycles (HBrBN3) n (n = 1-4)

Xia, Qiying; X., D.; Li, D. J.; Li, B. H.; Wang, X. Q.; Ji, Geoffrey

doi:10.1134/s002247661508003x

Cited by 2 publications

(1 citation statement)

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“…e effect for the break of the symmetry of substituted boron azides is hardly considered. Here, in accordance with previous theoretical studies on the asymmetric clusters of inorganic boron azides [21,22], and experimental studies on the asymmetric clusters of organic gallane azides and aluminum azides (RR'MN 3 ) n (M � Al, Ga; R � CH 3 ; R' � H, Cl, Br; n � 3−4) [23,24], the structure, stability, IR spectra, and thermodynamic characteristics of the asymmetric clusters of organic boron azides (CH 3 FBN 3 ) n (n � 1 -6) were theoretically discussed in detail. ese discussions will provide fundamental data and references for experimentalist to design and synthesize the novel boron azides in the future.…”

Section: Introductionsupporting

confidence: 92%

Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH₃FBN₃)_n (n = 1– 6)

Wei

et al. 2020

Journal of Chemistry

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The structural, relative stability, electronic, IR vibrational, and thermodynamic properties of asymmetric clusters (CH3FBN3)n (n = 1–6) are systematically investigated using density functional theory (DFT) method. Results show that clusters (CH3FBN3)n (n = 2–6) form a cyclic structure with a B atom and a Nα atom binding together. Five main characteristic regions are observed and assigned for the calculated IR spectra. The size-dependent second-order energy difference shows that clusters (CH3FBN3)3 and (CH3FBN3)5 have relatively higher stability and enhanced chemical inertness compared with the neighboring clusters. These two clusters may serve as the cluster-assembled materials. The variations of thermodynamic properties with temperature T or cluster size n are analyzed, respectively. Based on enthalpies in the range of 200–800 K, the formations of the most stable clusters (CH3FBN3)n (n = 2–6) from monomer are thermodynamically favorable. These data are helpful to design and synthesize other asymmetric boron azides.

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Section: Introductionsupporting

confidence: 92%

Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH₃FBN₃)_n (n = 1– 6)

Wei

et al. 2020

Journal of Chemistry

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Probing the Structures and Properties of Asymmetric Clusters (CH3ClBN3)n (n = 1–6) with Density Functional Theory

Xia

Liu

et al. 2020

Russ. J. Phys. Chem.

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The molecular designs and properties of asymmetric heterocycles (HBrBN3) n (n = 1-4)

Cited by 2 publications

References 12 publications

Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH₃FBN₃)_n (n = 1– 6)

Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH₃FBN₃)_n (n = 1– 6)

Probing the Structures and Properties of Asymmetric Clusters (CH3ClBN3)n (n = 1–6) with Density Functional Theory

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The molecular designs and properties of asymmetric heterocycles (HBrBN3) n (n = 1-4)

Cited by 2 publications

References 12 publications

Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH3FBN3)n (n = 1– 6)

Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH3FBN3)n (n = 1– 6)

Probing the Structures and Properties of Asymmetric Clusters (CH3ClBN3)n (n = 1–6) with Density Functional Theory

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Product

Resources

About

Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH₃FBN₃)_n (n = 1– 6)

Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH₃FBN₃)_n (n = 1– 6)