Quantum investigation of non-bonded interaction between the B15N15 ring and BH2NBH2 (radical, cation, anion) systems: a nano molecularmotor

Abstract

The electromagnetic non-bonded interactions of BH2NBH2 molecule inside the B15N15 ring has been investigated with B3LYP method using EPR-II and EPR-III basis sets. Optimized structures, relative stability, 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 BH2NBH2 in different loops and bonds have been calculated. The spectral properties have been contributed to explain the characteristics of hyperfine electronic structure. The calculation for the B15N15–BH2NBH2 system and then for adenine–thymine base pairs coupled with BH2NBH2 molecule inside the B15N15 ring (A–BNB–T) have been done and three quantized rotational frequencies for transitions among cationic, radical, and anionic have been calculated, too. All observed frequencies appeared in the IR rotational region. So, this system can be used for the measurement of rotational spectra related to electrical voltage differences existing in macromolecules such as proteins and DNA and membrane. Extensive calculations have been carried out on the radical, anionic, and cationic forms of BH2NBH2 to obtain data and it has been observed that the radial coordinate of the dipole moment vector (r) as well as the voltage differences (ΔV) and relative energies (ΔE) exhibited Gaussian distribution. We have obtained a relationship between dipole moments and the voltage differences and energies of system.