Performance of NO₂‐rich multifunctionalized C₆₀ derivatives as new high‐energy‐density nanomaterials

Abstract

In this study, density functional theory (DFT) with the aid of B3LYP/6‐311G(d,p) calculations was used to investigate thermochemical and energetic properties for a set of NO2‐rich multifunctionalized C60 derivatives with 2‐nitrophenyl, 4‐nitrophenyl, 2,4‐dinitrophenyl, and up to six 2,4,6‐trinitrophenyl substituents for the first time. The molecular surface properties derived from electrostatic potential analysis were used to calculate enthalpies of sublimation. The gas‐phase enthalpies of formation were estimated using the isodesmic approach. The crystal densities and solid‐phase enthalpies of formation, which are the main factors for predicting detonation performance of high‐energy‐density materials, were calculated. The appropriate theoretical equations were used to predict heats of detonation, detonation velocities, and detonation pressures. It was found that the NO2‐rich multifunctionalized C60 derivatives are compounds with a large density and very high positive heat of formation. The detonation performance of molecules containing several 2,4,6‐trinitrophenyl substituents is comparable to the conventional explosives such as 1,3,5‐trinitrobenzene and 2,4,6‐trinitrotoluene. Therefore, these compounds can be introduced as new high‐energy‐density nanomaterials.

Schiff Base Complex of Copper Immobilized on Core–Shell Magnetic Nanoparticles Catalyzed One-Pot Syntheses of Polyhydroquinoline Derivatives under Mild Conditions Supported by a DFT Study

“…The areas with the most zero electrostatic potential are indicated by green colors. Moreover, the area with red colors shows the most negative electrostatic potential . The repulsion of a proton by the nucleus points out the positive electrostatic potential (cyan and blue regions).…”

“…In this study, the diversified values of the electrostatic potential are demonstrated by diversified colors, that is, blue, green, cyan, most negative electrostatic potential. 53 The repulsion of a proton by the nucleus points out the positive electrostatic potential (cyan and blue regions). In contrast, red and yellow sites correspond to the absorption of a proton by the total electron density in the molecule and are mainly on the oxygen atoms, which are the most reactive sites for electrophilic attack.…”

Functionalization of Magnetic UiO-66-NH2 with a Chiral Cu(l-proline)2 Complex as a Hybrid Asymmetric Catalyst for CO2 Conversion into Cyclic Carbonates

“…On the other hand, the red and yellow regions are related to the negative electrostatic potential that indicates the proton absorption by the total electron density in the molecule and is mainly on the oxygen atoms. 65 The B3LYP/6-311G(d,p) level of theory is utilized to determine the natural NBO charge distribution for (R,S)-cyclic carbonates (Figure S13, Supporting Information). NBO charges have been calculated to examine the distribution of charges among the population and investigate the effect of electron donation and electron withdrawal.…”

“…The HOMO orbital acts as an electron source, while the LUMO orbital serves as an electron receptor. 65 The calculation involved determining the energy gap between the HOMO and LUMO orbitals, denoted as (EHOMO− ELUMO) in the equation. Molecules exhibiting a smaller energy gap demonstrate a higher propensity for electron excitation, while molecules with larger energy gaps possess greater stability against excitation.…”