Quantum investigation of non-bonded interaction between the B N ring and BH NBH (radical, cation, anion) systems: A nano molecularmotor

The electromagnetic non-bonded interactions of BH NBH molecule inside the B N ring has been investigated with B3LYP method using EPR-II and EPRIII 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 BH NBH 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 B N -BH NBH system and then for adenine-thymine base pairs coupled with BH NBH molecule inside the B N 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 BH NBH 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. © Springer Science+Business Media, LLC 2011.