Deuterium quadrupolar tensors of L-histidine hydrochloride monohydrate-d7

Xingang Zhao, Gerard S. Harbison

Research output: Contribution to journalArticle

6 Citations (Scopus)

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

Fingerprint

histidine
Deuterium
hydrochlorides
Histidine
Tensors
deuterium
tensors
deuterons
quadrupoles
asymmetry
Relaxation time
Hydrogen bonds
Crystallization
Electric fields
Nuclear magnetic resonance
Single crystals
Ammonium Compounds
relaxation time
crystallization
Water

ASJC Scopus subject areas

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

Cite this

Deuterium quadrupolar tensors of L-histidine hydrochloride monohydrate-d7. / Zhao, Xingang; Harbison, Gerard S.

In: Journal of Physical Chemistry B, Vol. 110, No. 49, 14.12.2006, p. 25059-25065.

Research output: Contribution to journalArticle

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