14N Quadrupolar, 14N and 15N Chemical Shift, and 14N−H Dipolar Tensors of Sulfamic Acid

Autor:	Young Sik Kye, Michelle Grandin, Glenn H. Penner, Gerard S. Harbison, Martine Monette
Rok vydání:	2002
Předmět:	Coupling constant Chemistry Molecular physics Surfaces Coatings and Films Dipole Nuclear magnetic resonance Residual dipolar coupling Ab initio quantum chemistry methods Quadrupole Materials Chemistry Tensor Physical and Theoretical Chemistry Anisotropy Single crystal
Zdroj:	The Journal of Physical Chemistry B. 106:10285-10291
ISSN:	1520-5207 1520-6106
DOI:	10.1021/jp0261962
Popis:	A 14N solid-state NMR single crystal study was used to determine the 14N quadrupolar, chemical shift, and 14N−1H dipolar tensors of sulfamic acid. The quadrupolar tensor is nearly axially symmetric, with the quasi-unique axis aligned 3° away from the N−S bond. The quadrupole coupling constant of 0.794 MHz is substantially less than the gas-phase value (1.6682 MHz); ab initio calculations show that the difference can be attributed almost entirely to the significantly shorter N−S bond in the solid state. The single crystal study, together with 15N CP/MAS and CP/static experiments, yields an isotropic chemical shift that lies close to its solution value, and a chemical shielding anisotropy of about −80 ppm, and the dipolar couplings are about 10% smaller than computed from the neutron structure, probably because of vibrational averaging. All three tensors are almost collinear. HF, MP2, CI, and DFT(B3LYP) calculations of the nitrogen quadrupole coupling constant and shielding are also reported.
Databáze:	OpenAIRE
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