N-15 NUCLEAR MAGNETIC SHIELDING TENSORS IN NITRITE AND NITRATE ION - EXPERIMENTAL AND THEORETICAL DETERMINATIONS

被引：16

作者：

BARRIE, PJ

GROOMBRIDGE, CJ

MASON, J

MOORE, EA

机构：

[1] OPEN UNIV,DEPT CHEM,MILTON KEYNES MK7 6AA,BUCKS,ENGLAND

[2] UNIV LONDON UNIV COLL,DEPT CHEM,LONDON WC1H 0AJ,ENGLAND

[3] UNIV LONDON ROYAL HOLLOWAY & BEDFORD NEW COLL,DEPT CHEM,EGHAM TW20 0EX,SURREY,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 219卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(94)00111-1

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Principal components of the nitrogen shielding tensor are reported for N-15-sodium nitrite and nitrate, determined by magic angle spinning and static N-15 NMR spectroscopy, and compared with values calculated by local origin methods. The inclusion of electron correlation in SOLO (second-order LORG) improves the results significantly for nitrate as well as nitrite ion, and there is further improvement with the inclusion of six surrounding cations for nitrite ion. The changes in the shieldings with change in molecular dimensions indicate that vibrational corrections are significant. The relative magnitudes of the orbital contributions afford insights into the physical origins of the shielding.

引用

页码：491 / 496

页数：6