13C NMR shielding tensors of carboxyl carbon in amino acids calculated by ONIOM method

被引：28
|
作者：
Zheng, AM [1 ]
Yang, MH [1 ]
Yue, Y [1 ]
Ye, CH [1 ]
Deng, F [1 ]
机构：
[1] Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Nucl Magnet Resonance & Atom & Mol, Wuhan 430071, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2004年 / 399卷 / 1-3期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1016/j.cplett.2004.09.155
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：
Our-own-N-layered integrated molecular orbital + molecular mechanics (ONIOM) method has been applied to calculate C-13 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. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：172 / 176
页数：5
相关论文
共 50 条
  • [31] Introduction of 13C NMR spectrocopy to determine the isoelectric points of amino acids in aqueous solution
    Shin, Jun H.
    Song, Sabrina M.
    Subramaniam, Gopal
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 230 : U761 - U761
  • [32] Structural analysis of aristolochic acids and aristolactams by correlations between calculated and experimental 13C NMR chemical shifts
    Alison G. Pacheco
    Viviane C. Abreu
    Heitor A. De Abreu
    Dorila Piló-Veloso
    Antônio F. de C. Alcântara
    Structural Chemistry, 2012, 23 : 703 - 710
  • [33] Structural analysis of aristolochic acids and aristolactams by correlations between calculated and experimental 13C NMR chemical shifts
    Pacheco, Alison G.
    Abreu, Viviane C.
    De Abreu, Heitor A.
    Pilo-Veloso, Dorila
    Alcantara, Antonio F. de C.
    STRUCTURAL CHEMISTRY, 2012, 23 (03) : 703 - 710
  • [34] Hydrogen Bonding Directed Reversal of 13C NMR Chemical Shielding
    Jena, Subhrakant
    Routray, Chinmay
    Dutta, Juhi
    Biswal, Himansu S.
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2022, 61 (41)
  • [35] Referencing of 1H and 13C NMR shielding measurements
    Garbacz, Piotr
    Jackowski, Karol
    CHEMICAL PHYSICS LETTERS, 2019, 728 (148-152) : 148 - 152
  • [36] 13C NMR investigation of carbon nanotubes and derivatives
    Bac, C. Goze
    Bernier, P.
    Latil, S.
    Jourdain, V.
    Rubio, A.
    Jhang, S. H.
    Lee, S. W.
    Park, Y. W.
    Holzinger, M.
    Hirsch, A.
    CURRENT APPLIED PHYSICS, 2001, 1 (2-3) : 149 - 155
  • [37] CSGT-DFT calculation of 13C and 15N NMR shielding of the backbone amide group, 13Cα, and 13Cβ in ω-conotoxin GVIA
    Manalo, MN
    de Dios, AC
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 675 (1-3): : 1 - 8
  • [38] Calculated and experimental 1H and 13C NMR assignments for cannabicitran
    Wood, Jared S.
    Gordon, William H.
    Morgan, Jeremy B.
    Williamson, R. Thomas
    MAGNETIC RESONANCE IN CHEMISTRY, 2022, 60 (02) : 196 - 202
  • [39] 13C Chemical Shielding Tensors: A Combined Solid-State NMR and DFT Study of the Role of Small-Amplitude Motions
    Carignani, E.
    Borsacchi, S.
    Marini, A.
    Mennucci, B.
    Geppi, M.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (50): : 25023 - 25029
  • [40] 13C NMR spectroscopy of humic acids of different origin
    Fedorova, TE
    Kushnarev, DF
    Vashukevich, NV
    Proidakov, AG
    Byambagar, B
    Kalabin, GA
    EURASIAN SOIL SCIENCE, 2003, 36 (10) : 1080 - 1084
12345