Mutual orientation of three magnetic tensors in a polycrystalline dipeptide by dipole-modulated 15N chemical shift spectroscopy

Cynthia J Hartzell, T. K. Pratum, G. Drobny

Research output: Contribution to journalArticle

42 Citations (Scopus)

Abstract

This study demonstrates the mutual orientation of three tensor interactions in a single NMR experiment. The orientation of the 15N chemical shift tensor relative to the molecular frame has thus been determined in polycrystalline L-[1-13C] alanyl-L-[15N] alanine. The 13C-15N and 15N-1H dipole interactions are determined using the 1H dipole-modulated, 13C dipole-coupled 15N spectrum obtained as a transform of the data in t2. From simulations of the experimental spectra, two sets of polar angles have been determined relating the 13C- 15N and 15N-1H dipoles to the 15N chemical shift tensor. The values determined are βCN = 106°, αCN = 5° and βNH = -19°, αNH = 12°. The experiment verifies, without reference to single crystal data, that σ33 lies in the peptide plane and σ22 is nearly perpendicular to the plane.

Original languageEnglish (US)
Pages (from-to)4324-4331
Number of pages8
JournalThe Journal of Chemical Physics
Volume87
Issue number8
StatePublished - 1987
Externally publishedYes

Fingerprint

Dipeptides
Chemical shift
Tensors
chemical equilibrium
Spectroscopy
tensors
dipoles
spectroscopy
Alanine
alanine
Experiments
Nuclear magnetic resonance
Single crystals
peptides
Peptides
interactions
nuclear magnetic resonance
single crystals
simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Mutual orientation of three magnetic tensors in a polycrystalline dipeptide by dipole-modulated 15N chemical shift spectroscopy. / Hartzell, Cynthia J; Pratum, T. K.; Drobny, G.

In: The Journal of Chemical Physics, Vol. 87, No. 8, 1987, p. 4324-4331.

Research output: Contribution to journalArticle

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