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.

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