NMR chemical shifts in amino acids: Effects of environments, electric field, and amine group rotation

Journal Article · Sun Mar 03 04:00:00 EST 2002 · Solid State Communications

OSTI ID:841099

Yoon, Young-Gui ^[1]; Pfrommer, Bernd G; Louie, Steven G; Canning, Andrew

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1. LBNL Library

The authors present calculations of NMR chemical shifts in crystalline phases of some representative amino acids such as glycine, alanine, and alanyl-alanine. To get an insight on how different environments affect the chemical shifts, they study the transition from the crystalline phase to completely isolated molecules of glycine. In the crystalline limit, the shifts are dominated by intermolecular hydrogen-bonds. In the molecular limit, however, dipole electric field effects dominate the behavior of the chemical shifts. They show that it is necessary to average the chemical shifts in glycine over geometries. Tensor components are analyzed to get the angle dependent proton chemical shifts, which is a more refined characterization method.

• Research Organization: Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
• Sponsoring Organization: USDOE. Office of Advanced Scientific Computing Research. Mathematical Information and Computational Sciences Division; National Science Foundation Grant DMR-9520554 (US)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 841099
• Report Number(s): LBNL--51020
• Journal Information: Solid State Communications, Journal Name: Solid State Communications Journal Issue: 1 Vol. 131
• Country of Publication: United States
• Language: English

Related Subjects

59 BASIC BIOLOGICAL SCIENCES
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
99 GENERAL AND MISCELLANEOUS
AMINES
AMINO ACIDS
CHEMICAL SHIFT
DIPOLES
ELECTRIC FIELDS
GLYCINE
PROTONS
ROTATION