NDLI: Tautomery and H-bonding characteristics of 2-aminopurine: a combined experimental and theoretical study

Content Provider	Springer Nature Link
Author	Ramaekers, R. Adamowicz, L. Maes, G.
Copyright Year	2002
Abstract	An experimental and theoretical RHF, MP2 and DFT/6-31++G** study is described of the matrix FT-IR spectra of monomer 2-aminopurine and H-bonded complexes of 2-aminopurine with water. 2-aminopurine occurs in Ar predominantly as the amino-N9H tautomer, but small amounts of the amino-N7H tautomer are also present. An approximate KT value for this tautomeric equilibrium is found to be 0.016 (RHF) and 0.015 (DFT) using the infrared intensity measurement. Four H-bonded complexes of the abundant amino-N9H form with water are detected in the experimental FT-IR spectrum by their characteristic predicted absorptions, i.e. the three closed complexes N3 ... H-O ... H-N9, N1 ... H-O ... H-NH, N3 ... H-O ... H-NH and the open complex N7 ... H-OH. From the experimental results, the proton affinity of the N7 atom in 2-aminopurine can be estimated. The dependence of the H-bond strength on the H-bond linearity is demonstrated by a correlation between the N ... H distance and the N ... H-O angle in closed N ... H-O ... H-N complexes.
Starting Page	375
Ending Page	388
Page Count	14
File Format	PDF
ISSN	14346060
Journal	The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics
Volume Number	20
Issue Number	3
e-ISSN	14346079
Language	English
Publisher	EDP Sciences, Springer-Verlag, Società Italiana di Fisica
Publisher Date	2002-09-01
Publisher Place	Bologna
Access Restriction	One Nation One Subscription (ONOS)
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics

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