有哪些信誉好的足球投注网站ab initio calculations of 31p nmr chemical shielding anisotropy tensors in phosphates variations due to ring formation从头开始计算的31 p nmr化学屏蔽各向异性张量在磷酸盐变化由于成环.pdfVIP
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ab initio calculations of 31p nmr chemical shielding anisotropy tensors in phosphates variations due to ring formation从头开始计算的31 p nmr化学屏蔽各向异性张量在磷酸盐变化由于成环
Int. J. Mol. Sci. 2002, 3, 888-906
International Journal of
Molecular Sciences
ISSN 1422-0067
© 2002 by MDPI
/ijms/
Ab Initio Calculations of 31P NMR Chemical Shielding
Anisotropy Tensors in Phosphates: Variations Due to Ring
Formation†
Todd M. Alam
Department of Organic Materials, Sandia National Laboratories, MS-0888, Albuquerque, NM
87185-0888, USA
Tel.: (505) 844-1225, Fax: (505) 844-9624, E-mail: tmalam@
URL:
† Sandia is a mulitprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company,
for the United States Department of Energy under Contract DE-AC04-94AL85000.
Received: 12 November 2001 / Accepted: 2 April 2002 / Published: 31 August 2002
Abstract: Ring formation in phosphate systems is expected to influence both the magnitude
and orientation of the phosphorus (31P) nuclear magnetic resonance (NMR) chemical
shielding anisotropy (CSA) tensor. Ab initio calculations of the 31P CSA tensor in both
cyclic and acyclic phosphate clusters were performed as a function of the number of
phosphate tetrahedral in the system. The calculation of the 31P CSA tensors employed the
GAUSSIAN 98 implementation of the gauge-including atomic orbital (GIAO) method at the
Hartree-Fock (HF) level. It is shown that both the 31P CSA tensor anisotropy, and the
isotropic chemical shielding can be used for the identification of cyclic phosphates. The
dif
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