caa a22 4500 605487286 CHVBK 20210128100450.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00214-015-1668-9 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1668-9 Monajjemi Majid Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran aut 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 [Elektronische Daten] [Majid Monajjemi] The three radical, anion and cation forms of B2N(−,0,+) have been studied inside the B12N12 ring and compared with one another in terms of non-covalent interaction. Not only does the symmetry breaking (SB) of B2N(−,0,+) exhibit an energy barrier in the scale of millihartree (10-50) (depending on whether it is in on ionic or neutral forms), but it also create several SBs through the asymmetry stretching and bending mode interactions. We have previously figured out that the double well minimum of the BNB's potential diagram is due to the lack of the proper permutational symmetry of its wave function and charge distribution. In this study, an extreme enhancement in the energy barrier of SB effect was observed upon the interaction of BNB (both radical and cation) with B12N12 ring. Such amount was not observed for the isolated BNB structure. Depending on the diameter of B n N n and whether the system is ionic or radical, the interaction of B2N(0,−,+) with the ring is either repulsive or attractive. The BN(−,0,+) B-B12N12 system works as a quantum rotatory system, which has a range of spectrum in the IR region due to the alternative attraction and repulsion forces. Springer-Verlag Berlin Heidelberg, 2015 Boron nitride cages nationallicence Non-bonded interaction nationallicence Hyperfine properties nationallicence Dipole moment nationallicence ChelpG nationallicence EPR-II and III nationallicence MESP (EP) nationallicence Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/6(2015-06-01), 1-22 1432-881X 134:6<1 2015 134 214 https://doi.org/10.1007/s00214-015-1668-9 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1668-9 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Monajjemi Majid Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/6(2015-06-01), 1-22 1432-881X 134:6<1 2015 134 214