Matrix isolation ESR and theoretical investigations of 11B14N11B and 10B14N11B: laser vaporization generation

Abstract

The BNB radical has been generated by the laser vaporization of solid boron nitride and isolated in neon, argon, and krypton matrices at 4 K for detailed electron spin resonance (ESR) investigations. These studies indicate that BNB is a significant vapor species above solid boron nitride. The ESR experimental results and theoretical calculations conducted at the CI level show that BNB has an X *Z ground electronic state. Calculated nuclear hyperfine interactions (A tensors) for llB and 14N agree closely with the experimental results. A population analysis of the calculated wave function is compared with valence region orbital characters obtained from the commonly applied free atom comparison method used to relate A values to electronic structure. The unpaired electron is located primarily in sp orbitals on each boron atom with only a small amount of spin density on nitrogen. The magnetic parameters for BNB were practically identical in the three different rare gas hosts. The neon results (MHz) at 4 K are gll 2.0020 (4), g, = 2.0011 (3); ("B), A, = 434 (l), All = 485 (2); (14N) lAlll 5 3, lAll = 20 (1).

Systematic study of small BN clusters

“…These clusters have, in fact, already been experimentally [4][5][6][7][8] and theoretically studied [9,10]. In these thea e-mail: ppiquini@ccne.ufsm.br oretical studies, however, the authors focused mainly on the characterization of each individual clusters.…”

Non-covalent attraction of B2N(−,0) and repulsion of B2N(+) in the B n N n ring: a quantum rotatory due to an external field

“…1 and 2, based on Knight's reports [4] [in which the variation of energy with bond angle for finding a minimum around ( 00 100°) has been discussed], a cyclic radical or anion B 2 N (-,0) in our calculations has not been observed, though, for cation, there is a bulge in the curve at 90°in MP 4 DQ and MP 4 DSQ methods, which indicates a cyclic B 2 N ? .…”

“…Isotropic hyperfine interaction including ''g'' tensor for BNB shows a large boron isotropic amount. Thus, the properties of the g tensor eliminate the possibility of a low exited 2 P g state for the radical [4]. The averaged vibrations of B-N bond lengths, i.e.,…”

“…A number of experimental as well as theoretical studies have been devoted to this system [1][2][3][4][5][6][7][8][9][10][11][12]; however, there are no reports on the SB of ionic structures in a non-covalent interaction with B n N n rings (except for a brief study in our previous works) [13][14][15][16].…”

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

“…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].…”