Theoretical Description of Electromagnetic Nonbonded Interactions of Radical, Cationic, and Anionic NH₂BHNBHNH₂ Inside of the B₁₈N₁₈ Nanoring

Abstract

The electromagnetic nonbounded interactions of the NH 2 BHNBHNH 2 molecule inside of the B 18 N 18 ring have been investigated with hybrid density functional theory (B3LYP) using the EPR-III and EPR-II basis sets for a physicochemical explanation of electromagnetic nonbounded interactions within these nanosystems. Optimized structures and hyperfine spectroscopic parameters such as total atomic charges, spin densities, electrical potential, and isotropic Fermi coupling constants of radical, cationic, and anionic forms of the NH 2 BHNBHNH 2 molecule in different loops and bonds of the B 18 N 18 -NH 2 BHNBHNH 2 systems have been calculated. The correlations between structural, electronic, and spectral properties have been contributed to identify the characteristics of hyperfine electronic structure. Besides structural characteristics, the lowest unoccupied molecular orbital and the highest occupied molecular orbital for the lowest energy have been derived to examine the structural stability of the B 18 N 18 -NH 2 BHNBHNH 2 systems. We have also carried out the calculation for the alanine-glycine amino acids coupled with the NH 2 BHNBHNH 2 molecule inside of the B 18 N 18 ring (ALA-NH 2 BHNBHNH 2 -GLY) and obtained quantized transitional frequencies among the forms of radical, anionic, and cationic. In a similar way, in B 18 N 18 -NH 2 BHNBHNH 2 , the three frequencies have been yielded as ν r-c ) 486948.498 GHz, ν a-c ) 1792900.812 GHz, and ν r-a ) 2507076.816 GHz. It can be seen that all observed frequencies appeared in the IR and macrowave regions. It seems that the B 18 N 18 -NH 2 BHNBHNH 2 nonbonded system can be used for the measurement of rotational spectra related to electrical voltage differences existing in a part of biomacromolecules. The radial coordinate of the dipole moment vector (r) as well as the voltage differences (∆V) and relative energies (∆E) of the radical, anionic and cationic forms of the NH 2 BHNBHNH 2 in the B 18 N 18 -NH 2 BHNBHNH 2 system exhibited Gaussian distribution. The expectations of the ∆E and ∆V and r have been calculated from the Gaussian curves, which have been fitted by various eigenvalues. In addition, the natural bond orbital (NBO) analysis has been performed, which was informative to reveal some important atomic and structural features. Also, analysis of the NQR hyperfine structure of the B 18 N 18 -NH 2 BHNBHNH 2 system has been performed in terms of the electric field gradient at each nitrogen nucleus, and the changes in the extent of electric charge distribution that accompanies complex formation have been explored.

NMR and NBO investigation of Dopamine properties in point view of Brain activities

“…The geometry of the systems has been optimized at the B3LYP /6-31G* computational level [18][19][20]. The optimization, NBO and NMR calculations of all systems are done by density functional theory (DFT) using B3LYP method and the standard 6-31G* basis set, by Gaussian09 suit of programs (Gaussian 09, Revision A.02) in the gas phase [21][22][23][24] .…”

Boron Nitride sheet as a novel surface for medical adsorption and drug synthesis

“…We studied the adsorption of Adenine, Guanine, Cytosine and Thymine molecules on the BN sheet by means of density functional theory (DFT) calculations.Adsorption energy Ead (kcal/ mol), HOMO-LUMO energy gap Eg (eV), voltage difference V(a.u) and q (e) were studied [32][33][34][35] .…”

“…The HOMO-LUMO band gap is a gap between the HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital) (32). In order to check the validity of this description about the structural stability of the Adenine-BN, Guanine-BN, Cytosine-BN and Thymine-BN systems, the HOMO-LUMO frontier orbitals have been calculated.…”

A study of Fe3O4@ Si18O27 catalyst through Statistical-Nucleus Independent Chemical Shifts(S-NICS) method

“…In using structural considerations, the geometry should show a decrease in aromaticity of bond alternation which have been reported by Julg and Kruszewski in several quantitative measurements 14 . Monajjemi and Boggs have shown the low aromaticity of borazine in the rings of B 18 N 18 and B 15 N 15 by the non-bonded interaction method [15][16][17][18] .…”