Density functional theory reveals an increase in the amino 1H chemical shift in guanine due to hydrogen bonding with water

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Abstract

Electronic structure calculations underestimate the chemical shift of the non H-bonded amino proton (1)H22 in isolated G-quartet structures. The current work shows that this underestimation is due to the absence of a water environment in the calculations: coordination of at least two water molecules is required to obtain good agreement with experiment. The results indicate how improved agreement between calculated and experimental (solution-phase) NMR data can be obtained. (c) 2006 American Institute of Physics.

Original languageEnglish
Pages (from-to)191101
Number of pages4
JournalJournal of Chemical Physics
Volume125
Issue number19
DOIs
Publication statusPublished - 21 Nov 2006

Keywords

  • SPIN COUPLING-CONSTANTS
  • BASIS-SET DEPENDENCE
  • AB-INITIO
  • SCALAR COUPLINGS
  • QUARTETS
  • NETWORK
  • DFT

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