Knudsen cell mass spectrometric investigation of the B2N molecule

Abstract

High-temperature Knudsen cell mass spectrometry has been used to study the equilibria involving the B2N molecule over the Si–BN system. Thermal functions needed in the evaluation of the mass spectrometric equilibrium data have been calculated from available experimental and theoretical molecular parameters. The enthalpy changes for the reactions 2B(g)+Si2N(g)=B2N(g)+2Si(g), and BN(s)+B(g)=B2N(g) have been measured. The following atomization enthalpy, ΔaH0o, and enthalpy of formation, ΔfH298.15o, in kJ mol−1, of 1045.5±18 and 551.3±18 for the B2N molecule have been determined from these reaction enthalpies. Atomization energies of similar molecules have been compared and discussed.

Resonant two-photon ionization spectroscopy of BNB

“…31 The à 2 ⌺ g + state was a͒ also observed in photoelectron spectroscopic ͑PES͒ studies of mass-selected B 2 N − anions, placing the zero-point level of the à 2 ⌺ g + state 6330± 40 cm −1 above the ground level of the X 2 ⌺ u + state. 34 Triatomic BNB also presents a challenge to computational chemistry that is surprising given that the molecule has only 17 electrons. The u antisymmetric stretching mode, 3 , is found to have an anomalously low fundamental frequency ͑855± 40 cm −1 ͒ due to Herzberg-Teller coupling of the ground X 2 ⌺ u + state with the low-lying à 2 ⌺ g + state.…”

Molar Binding Energy of Zigzag and Armchair Single-Walled Boron Nitride Nanotubes

“…Studies of more complex molecular clusters of B and N are also interesting to get deeper insight into the defect formation processes in boron nitride nanotubes. Hightemperature Knudsen cell mass spectrometry was used to study the equilibria involving the B 2 N molecule [67]. The thermal functions necessary to evaluate the mass spectrometric equilibrium data had been calculated from available experimental and theoretical molecular parameters.…”

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

“…UHF/EPR-ii (r e = 1.3105), M062x/EPR-ii (r e = 1.335), UHF/6-31g*(r e = 1.3089), HF/6-31g*(r e = 1.302), B3P86/ 6-31g*(r e = 1.3198), M062x/6-31g*(r e = 1.3208), HF/ 6-31g*(r e = 1.3371), B3LYP/6-31g*//QCISD(T)/EPR-iii (r e = 1.3079), B3LYP/6-31g*//QCISD(T)/EPR-iii (r e = 1.3422), B3LYP/6-31g*//QCISD (T)/EPR-iii (r e = 1.2976) and B3p86/EPR-ii//CASSCF (11,12) ROHF/AUG-cc-PVQZ (r e = 1.294), where the ''r e '' is the equilibrium bond length for the isolated BNB in three forms of anion, radical and cation in different levels of theory.…”

“…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].…”