Title of article
13C NMR shielding tensors of carboxyl carbon in amino acids calculated by ONIOM method
Author/Authors
Zheng، نويسنده , , Anmin and Yang، نويسنده , , Minghui and Yue، نويسنده , , Yong and Ye، نويسنده , , Chaohui and Deng، نويسنده , , Feng، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2004
Pages
5
From page
172
To page
176
Abstract
Our-own-N-layered integrated molecular orbital + molecular mechanics (ONIOM) method has been applied to calculate 13C chemical shift shielding tensor of the carboxyl carbon in three amino acid crystals. The calculated shielding tensors are in good agreement with the experimental values. The root mean square (RMS) has dramatically decreased to 5.9 ppm compared to that (35.5 ppm) previously reported in reference. The present investigation has proved that the surrounding lattice environment plays an important role in the calculation of chemical shift tensors of amino acids.
Journal title
Chemical Physics Letters
Serial Year
2004
Journal title
Chemical Physics Letters
Record number
1913383
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