NDLI: Cytosine–guanine base pairing in a hydrogen-bonded complex of stable open-shell molecules with <i>S</i> = 1 spins

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Cytosine–guanine base pairing in a hydrogen-bonded complex of stable open-shell molecules with S = 1 spins

Content Provider	Royal Society of Chemistry (RSC)
Author	Ise, Tomoaki Tanaka, Hiroyuki Shiomi, Daisuke Sato, Kazunobu Takui, Takeji
Copyright Year	2007
Abstract	A bio-inspired motif of hydrogen-bonded nucleobases is introduced to stable organic biradical crystals. We have synthesized a hydrogen-bonded complex based on both a cytosine-substituted nitronyl nitroxide biradical (1) and a closed-shell alkyl-substituted guanine (2). From single-crystal X-ray structure analyses, the cytosine and guanine moieties are found to form a Watson–Crick pair with threefold hydrogen bonds. Magnetic susceptibility measurements reveal that the cytosine-substituted biradical 1 has a triplet (S = 1) ground state with a singlet–triplet energy gap of 2J/kB = 27.0 K. This complex is the first example of Watson–Crick type base pair possessing stable high-spin organic radical moieties, which is fully characterized by single-crystal X-ray structure analysis. A face-to-face overlapping is found between the planar nucleobases, while side-by-side hydrogen bonds are found between the Watson–Crick pairs. Thus, the introduction of the radical substituent into the nucleobase results in little disturbance to the molecular arrangement usually found in nucleobase molecules: the ground-state spin multiplicity of biradical 1 is maintained.
Starting Page	767
Ending Page	771
Page Count	5
File Format	HTM / HTML PDF
ISSN	14668033
Volume Number	9
Issue Number	9
Journal	CrystEngComm
DOI	10.1039/b706521n
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Subscribed
Subject Keyword	Non-Kekulé molecule Crick Watson Substituent Nucleobase Guanine Magnetic susceptibility X-ray crystallography Term symbol Cytosine Base pair Aminoxyl group Hydrogen bond
Content Type	Text
Resource Type	Article
Subject	Chemistry Condensed Matter Physics Materials Science

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