Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions
Abstract
Charge-density studies of cytosinium chloride, adeninium chloride hemihydrate and guaninium dichloride crystals based on ultra-high-resolution X-ray diffraction data and extensive theoretical calculations are presented. The studies confirm the importance of electrostatic interactions in ionic crystals and show how counterintuitive they can be for protonated nucleobases of like charge.
- Publication:
-
IUCrJ
- Pub Date:
- June 2018
- DOI:
- Bibcode:
- 2018IUCrJ...5..449K
- Keywords:
-
- charge density;
- multipole refinement;
- quantum crystallography;
- electrostatic potential;
- electrostatic interaction energy;
- like-charged ions;
- nucleobases;
- cytosine;
- adenine;
- guanine;
- base pairs;
- intermolecular interactions;
- spin density;
- momentum density;
- hydrogen bonding;
- pharmaceutical solids;
- nucleic acid structures