Chemical versus steric frustration in boron nitride heterofullerene polyhedra

Novel BC2N Nanocages: A DFT Investigation

“…Boron nitride nanostructures have been investigated extensively to exploit their electronic, optical, and magnetic features [1][2][3][4][5]. Density functional theory (DFT) has become an efficient tool in theoretical investigations on B n N n cages [3,4,[6][7][8][9][10][11].…”

Quantum Mechanical Investigation of Bond Gaps of P-acceptor Ligand Alone and Affected Nanoring Field: EPR and NMR study

“…B n N n have been provided by reaction of BCl 3 with NH 3 in a laser beam 1,2 . The experimental data of synthesis and various spectrometers are requirement to guess structural stabilities and consider physical chemistry properties of such molecules of B 24 C 12 N 24 molecule 3 and the B 12 N 12 , B 16 N 16 and B 28 N 28 molecules [4][5][6] . In present work we have utilize single wall B 24 3-system.…”

Quantum investigation of non-bonded interaction between the B15N15 ring and BH2NBH2 (radical, cation, anion) systems: a nano molecularmotor

“…Recently, various cages and (BN) n cubes have been synthesized [22][23][24][25][26][27], BN polyhedral have also been successfully synthesized by reaction of BCl 3 with NH 3 in a laser beam [28,29]. There are mainly two structural classes for (BN) n cages [25,30]. One is constructed from alternate BN units and governed by an isolated square rule [19,31], which is the counterpart of the isolated pentagon rule [32] of carbon fullerenes.…”

“…Another class is of fullerene-like structures, based on combination of 5-and 6-membered rings, with the existence of N-N and B-B bonds. In addition to the theoretical predictions for the structures, physical properties of such molecules of B 24 C 12 N 24 molecule [30] and the B 12 N 12 , B 16 N 16 and B 28 N 28 molecules, the experimental synthesis and various spectrometer are needed for the final confirmation of their stability for structures [19,33]. However, there is basically no experimental information on the B n N m cluster thermochemistry, though some information for small aggregates can be derived from ab initio calculations [34][35][36][37].…”