Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions

Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions

This paper presents experimental 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. The results confirm that the cohesive energies of the studied...

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Bibliographic Details
Main Authors: Prashant Kumar, Malgorzata Katarzyna Cabaj, Aleksandra Pazio, Paulina Maria Dominiak
Format: Article
Language:English
Published: International Union of Crystallography 2018-07-01
Series:IUCrJ
Subjects:
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
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2052252518006346

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http://scripts.iucr.org/cgi-bin/paper?S2052252518006346

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