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Three‐dimensional Hartree–Fock crystal‐orbital calculation on crystalline diprotonated deoxycytidine‐5′‐monophosphate monohydrate: Toward rationalizing nucleic acid semiconductivity
Author(s) -
Starikov E. B.
Publication year - 1994
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.360340710
Subject(s) - chemistry , crystal (programming language) , molecule , crystallography , cytosine , stereochemistry , dna , organic chemistry , biochemistry , computer science , programming language
A three‐dimensional Hartree–Fock crystal‐orbital calculation on the crystal of diprotonated deoxycytidine‐5′‐monophosphate monohydrate has been carried out using the CRYSTAL92 routine package. According to the calculation, this crystallohydrate can be considered a quasi one‐dimensional hole semiconductor with the indirect fundamental gap of 1.66 eV and with a possibility for the uv‐excited quasi one‐dimensional electron photoconductivity. The physical source for such properties is the charge transfer from the phosphate to the water molecule and cytosine residue, favored by the strong electrostatic interaction between nucleotide zwitterions and by the formation of the infinite spirals of hydrogen‐bonded zwitterions along one of the crystallographic axes. © 1994 John Wiley & Sons, Inc.