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

Abstract

The three radical, anion and cation forms of B 2 N (-,0,?) have been studied inside the B 12 N 12 ring and compared with one another in terms of non-covalent interaction. Not only does the symmetry breaking (SB) of B 2 N (-,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 B 12 N 12 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 B 2 N (0,-,?) with the ring is either repulsive or attractive. The BN (-,0,?) B-B 12 N 12 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.

Lithium Including Mixed Sodium Inside Graphene Oxide (GO) as Anodic Electrodes for ion Batteries

“…Electrical conductivity of the Na-GO increases, Because of the electron donor nature of the Na 33 . Based on some previous studies we have used several methods to simulate the NIBs and calculated the NMR, solvent effect 24 , voltages, charges and physical properties of our model [32][33][34][35][36][37][38][39][40][41][42][43][77][78][79][80][81] .Typical commercially 31 used sodium -ion battery including several interconnected 32 electrochemical cells, where each one consist of a GO anode, a cathode formed 30 by sodium metal oxide (NaCoO 2 ) and electrolyte same as NaPF 6 embedded in a separator felt 29 . In liquid phase, the temperature related of diffusion 45 is less than the solid form.…”

Physical Chemistry Properties of Fe3O4 @ Cyclodextrin@ (12, 12) Swcnts as a Catalyst

“…Its abilities for forming complexes with various organic molecules were discovered immediately there after [6][7][8][9] . By developing the fields of Chemistry's Supramolecular 8 , its complexation properties have been tightly studied [7][8][9][10] .Usage of cyclo-dextrin and its derivatives are desirable in various areas of chemistry [7][8][9][10] , including the influencing of the organic molecules [8][9][10][11][12][13][14] . By this study the catalysis's properties of Fe 3 O 4 nanoparticles @ Cyclodextrins @ (12, 12) SWCNTs for comparing in the area of chemical synthesizes [15][16][17][18][19][20] have been investigated.…”

The symmetry breaking phenomenon in 1,2,3-trioxolene and C2Y3Z2 (Z= O, S, Se, Te, Z= H, F) compounds: a pseudo Jahn−Teller origin study

“…13,14 Through folding of rings in heterocyclic compounds, symmetry breaking phenomenon has been reported in many studies and the instability of the ground state in planar configuration of those molecules and their coupling with excited states have been explained via PJTE theorem. [15][16][17][18][19][20][21][22][23][24][25][26][27] Restoring planarity in the systems that are puckered from their planar configurations due to the symmetry breaking phenomenon has been investigated through the PJTE. To do so, their planar configuration restores ether by coordinating two anions, cations, or rings up and down to the nonplanar systems [28][29][30] or influences the parameters of the PJTE instability by removing or adding electrons; 31 they show that symmetry breaking phenomenon is suppressed in the folded systems.…”