On the electronic subsystem of nucleic acid crystallohydrates

Abstract

The charge distribution of the mononucleotides within a number of the corresponding sodium-salt crystallohydrates has been estimated using the semiempirical quantum-chemical complete neglect of differential overlap (CNDO)/2-spd technique. The chemically conventional mononucleotide dianions cannot be theoretically 'enucleated' from some of the crystallohydrates under study. Based upon the thorough analysis of these results and comparison of them with the literature data, the idea of a 'travelling broken bond' describing the ground state of a mononucleotide within the sodium salt crystallohydrate is discussed.

Three-dimensional crystal orbital calculations on mononucleotide crystallohydrates. I. Sodium mononucleotide crystallohydrates

“…However, it should be borne in mind that such an HF solution can be only a rough approximation to the actual dynamical screening of the Na electrostatic charge. What these plasmonlike motions of electron density could look like was discussed in [20]. Specifically, they could be thought of as "traveling" of broken bonds within the nucleotide, so that the latter could be considered every time a biradical.…”