The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 8-Bromoguanine( cas:3066-84-0 ) is researched.Application of 3066-84-0.Guerra, Celia Fonseca; van der Wijst, Tushar; Bickelhaupt, F. Matthias published the article 《Substituent Effects on Hydrogen Bonding in Watson-Crick Base Pairs. A Theoretical Study》 about this compound( cas:3066-84-0 ) in Structural Chemistry. Keywords: hydrogen bond Watson Crick nucleic acid base pair; nucleic acid base pair halogen substituent effect hydrogen bond. Let’s learn more about this compound (cas:3066-84-0).
We have theor. analyzed Watson-Crick AT and GC base pairs in which purine C8 and/or pyrimidine C6 positions carry a substituent X = H, F, Cl or Br, using the generalized gradient approximation (GGA) of d. functional theory at BP86/TZ2P. The purpose is to study the effects on structure and hydrogen bond strength if X = H is substituted by a halogen atom. Furthermore, we wish to explore the relative importance of electrostatic attraction vs. orbital interaction in the above multiply hydrogen-bonded systems, using a quant. bond energy decomposition scheme. We find that replacing X = H by a halogen atom has relatively small yet characteristic effects on hydrogen bond lengths, strengths and bonding mechanism. In general, it reduces the hydrogen-bond-accepting- and increases the hydrogen-bond-donating capabilities of a DNA base. The orbital interaction component in these hydrogen bonds is found for all substituents (X = H, F, Cl, and Br) to contribute about 41% of the attractive interactions and is thus of the same order of magnitude as the electrostatic component, which provides the remaining 59% of the attraction.
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Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem