Structure and Bonding in β-HMX-Characterization of a Trans-Annular N···N Interaction

Zhurova, Elizabeth A.; Zhurov, Vladimir V.; Pinkerton, A. Alan

doi:10.1021/ja073801b

Cited by 90 publications

(100 citation statements)

References 62 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Additionally, as displayed in Fig. S2 of the ESM, a BCP between the O18 of the carbonyl group of Vc and C2 atom of MG has been located in the four most stable complexes T1-T4, which is similar to several XÁÁÁO (X = C, N, O) type interactions observed previously [48][49][50][51][52]. The corresponding r 2 q bcp and H bcp at the BCP are all positive, indicating that the interactions between C and O atoms should be closed shell interactions (electrostatic).…”

Section: Aim Analysessupporting

confidence: 74%

Explorations of the nature of the coupling interactions between vitamin C and methylglyoxal: a DFT study

Zhai

et al. 2011

Struct Chem

View full text Add to dashboard Cite

As the first step toward understanding the augment role of vitamin C (Vc) for the anticancer effect of methylglyoxal (MG), the nature of the coupling interactions between Vc and MG has been systematically investigated at the B3LYP/6-311??G** level of theory in combination with the atoms in molecules (AIM) theory, natural bond orbital (NBO) method, and energy decomposition analysis (EDA). The possible stable complexes have been located on their potential energy surface (PES). Most of them are characterized by one or two intermolecular H-bonds with the binding energies varying from -11.1 to -2.0 kcal/mol. AIM analyses suggest that all the intermolecular H-bonds have been predominated by the electrostatic interaction. A good linear correlation between the intermolecular H-bond distance and the electron density as well as its Laplacian at the bond critical point of the intermolecular H-bond has been observed. Depending on the selected coupling modes between Vc and MG, the origin of the blue-shifts of the stretching vibrational frequencies of different C-H bonds has been elucidated. Additionally, the inherent reason for the positive role of Vc in the anticancer process for MG has been verified through the investigation of the one-electron oxidation behaviors of the most stable complex.

show abstract

Section: Aim Analysessupporting

confidence: 74%

Explorations of the nature of the coupling interactions between vitamin C and methylglyoxal: a DFT study

Zhai

et al. 2011

Struct Chem

View full text Add to dashboard Cite

show abstract

“…The geometry around the Pb(II) atom can be described roughly as a distorted octahedral, and similar to compound 1, the Pb(II) lies on twofold axis (along [48]. Similar intermolecular and intramolecular OÁÁÁO interactions have been also reported for single-substituted nitrobenzenes [75] and b-HMX [76], based on both X-ray diffraction data and theoretical electron density analysis [77].…”

Section: ) 2 ] (2)supporting

confidence: 63%

Two new lead(II) coordination polymer and discrete complex containing bipyridine ligands with different positioned methyl substituents: synthesis, characterization, crystal structure determination, and luminescent properties

Alizadeh

Amani

2011

Struct Chem

View full text Add to dashboard Cite

Lead(II) coordination polymer [Pb(5,5 0 -dmbpy) (l-NO 3 ) 2 ] n (1) and mononuclear complex [Pb(6,6 0 -dmbpy) (NO 3 ) 2 ] (2) (where 5,5 0 -dmbpy is 5,5 0 -dimethyl-2,2 0 -bipyridine and 6,6 0 -dmbpy is 6,6 0 -dimethyl-2,2 0 -bipyridine) were synthesized from reaction of lead(II) nitrate with 5,5 0 -dmbpy and 6,6 0 -dmbpy, respectively. Both complexes were thoroughly characterized by elemental analysis, infrared, 1 H and 13 C NMR, UV-Vis, emission spectroscopy, as well as single-crystal X-ray diffraction. Polymer 1 possesses one-dimensional (1D) chain structure, whilst complex 2 exhibits a discrete complex which provide an extended chain parallel to the [001] direction, via weak intermolecular C-HÁÁÁO hydrogen bonding. Coordination number of Pb 2? in 1 and 2 are 8 and 6, respectively, with the stereochemically active lone pair, resulting in the hemidirected geometry for both complexes. The nitrate anions exhibit a tridentate chelating/bridging mode in 1, and a bi-chelating mode in 2. The supramolecular features in these complexes are guided/influenced by weak directional intermolecular C-HÁÁÁO hydrogen bonding (1 and 2) together with p-p and C-HÁÁÁp (1) interactions. The luminescence studies of 1 and 2 confirmed that the position of methyl substituent on 2,2 0 -bipyridine rings has a profound effect on the fluorescence emissions.

show abstract

“…[1][2][3] Owing to the cyclic or cage structure of nitramine, HMX offers several signicant advantages, such as high energy, density, burn rate, detonation velocity, and detonation pressure. The superior explosive performance of HMX, however, indicates poor sensitivity to impact, friction, shock waves, and electrical sparks etc.…”

Section: Introductionmentioning

confidence: 99%

Preparation and characterization of insensitive HMX/rGO/G composites via in situ reduction of graphene oxide

et al. 2017

View full text Add to dashboard Cite

Composites of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane/reduced graphene oxide/graphite (HMX/rGO/G) were successfully prepared via an in situ chemical reduction coating method. The morphology, composition and thermal decomposition characteristic of the composites were analyzed by field-emission scanning electron microscopy (FE-SEM), X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), Raman spectroscopy and differential thermal analysis (DTA). rGO together with G exhibited a better desensitizing effect than fullerene and carbon nanotubes. When 1.0 wt% GO and 1.0 wt% G were added as desensitizing materials, the impact sensitivity of raw HMX decreased from 100% to 8% and the friction sensitivity decreased from 100% to 0% after in situ chemical reduction coating. Meanwhile, DTA results indicated that rGO and G were compatible with HMX. These combined properties suggest that rGO sheets along with graphite can be utilized as co-desensitizers in HMX explosives.

show abstract

Structure and Bonding in β-HMX-Characterization of a Trans-Annular N···N Interaction

Cited by 90 publications

References 62 publications

Explorations of the nature of the coupling interactions between vitamin C and methylglyoxal: a DFT study

Explorations of the nature of the coupling interactions between vitamin C and methylglyoxal: a DFT study

Two new lead(II) coordination polymer and discrete complex containing bipyridine ligands with different positioned methyl substituents: synthesis, characterization, crystal structure determination, and luminescent properties

Preparation and characterization of insensitive HMX/rGO/G composites via in situ reduction of graphene oxide

Contact Info

Product

Resources

About