Deuterium quadrupolar tensors of L-histidine hydrochloride monohydrate-d7

Xingang Zhao, Gerard S. Harbison

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

A deuterium NMR study at 14 T of a single crystal of L-histidine hydrochloride monohydrate has determined the deuteron quadrupole coupling constants CQ, asymmetry parameters η, and electric field gradient orientation for the imidazolium and primary ammonium groups and for a water of crystallization. The imidazolium deuterons, which have very long relaxation times, have quite different coupling constants, reflecting different hydrogen bonding but nearly identical orientations, with the most distinct principal axis in both cases nearly parallel to the N-D vector. The -ND3 groups undergo 3-fold hops about the C-N bond axis and have typical quadrupole couplings; the D2O undergoes 2-fold hops, leading to a tensor with a large asymmetry parameter. With appropriate corrections for vibrational averaging, density functional cluster calculations give an excellent fit to the imidazolium tensor magnitudes and orientations.

Original languageEnglish (US)
Pages (from-to)25059-25065
Number of pages7
JournalJournal of Physical Chemistry B
Volume110
Issue number49
DOIs
StatePublished - Dec 14 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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