TY - JOUR
T1 - 14N quadrupolar, 14N and 15N chemical shift, and 14N-1H dipolar tensors of sulfamic acid
AU - Harbison, Gerard S.
AU - Kye, Young Sik
AU - Penner, Glenn H.
AU - Grandin, Michelle
AU - Monette, Martine
N1 - Copyright:
Copyright 2004 Elsevier Science B.V., Amsterdam. All rights reserved.
PY - 2002/10/10
Y1 - 2002/10/10
N2 - 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 quasiunique 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.
AB - 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 quasiunique 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.
UR - http://www.scopus.com/inward/record.url?scp=0037058068&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0037058068&partnerID=8YFLogxK
U2 - 10.1021/jp0261962
DO - 10.1021/jp0261962
M3 - Article
AN - SCOPUS:0037058068
VL - 106
SP - 10285
EP - 10291
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
SN - 1520-6106
IS - 40
ER -