Solvation effects on the correlation between DFT calculated and experimental 1H and 13C NMR chemical shifts for lignin constituents

被引:0
|
作者
Watts, Heath D. [1 ]
Kubicki, James D. [1 ]
机构
[1] Penn State Univ, Dept Geosci, University Pk, PA 16802 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
136-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [1] Experimental and DFT evaluation of the 1H and 13C NMR chemical shifts for calix[4]arenes
    Guzzo, Rodrigo N.
    Cunha Rezende, Michelle Jakeline
    Kartnaller, Vinicius
    Carneiro, Jose Walkimar de M.
    Stoyanov, Stanislav R.
    da Costa, Leonardo Moreira
    JOURNAL OF MOLECULAR STRUCTURE, 2018, 1157 : 97 - 105
  • [2] Computational Prediction of 1H and 13C NMR Chemical Shifts for Protonated Alkylpyrroles: Electron Correlation and Not Solvation is the Salvation
    Lacerda, Evanildo G., Jr.
    Kamounah, Fadhil S.
    Coutinho, Kaline
    Sauer, Stephan P. A.
    Hansen, Poul Erik
    Hammerich, Ole
    CHEMPHYSCHEM, 2019, 20 (01) : 78 - 91
  • [3] DFT calculations of 1H and 13C NMR chemical shifts in transition metal hydrides
    del Rosal, I.
    Maron, L.
    Poteau, R.
    Jolibois, F.
    DALTON TRANSACTIONS, 2008, (30) : 3959 - 3970
  • [4] The 1H and 13C NMR chemical shifts of Strychnos alkaloids revisited at the DFT level
    Semenov, Valentin A.
    Samultsev, Dmitry O.
    Krivdin, Leonid B.
    MAGNETIC RESONANCE IN CHEMISTRY, 2020, 58 (06) : 532 - 539
  • [5] 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
  • [6] The 1H and 13C chemical shifts of 55 lignin model dimers: An evaluation of DFT functionals
    Nguyen, Thien T.
    Le, Phong Q.
    Helminen, Jussi
    Sipilä, Jussi
    Journal of Molecular Structure, 2022, 1226
  • [7] Effects of solvent dielectric on 1H and 13C NMR random coil chemical shifts
    Tremblay, M. -L.
    Banks, A. W.
    Rainey, J. K.
    BIOCHEMISTRY AND CELL BIOLOGY-BIOCHIMIE ET BIOLOGIE CELLULAIRE, 2010, 88 (02): : 414 - 414
  • [8] Increments for 1H and 13C NMR chemical shifts in pinacol arylboronates
    Wang, J. (wangjb@pku.edu.cn), 1600, Canadian Science Publishing (90):
  • [9] Increments for 1H and 13C NMR chemical shifts in pinacol arylboronates
    Qiu, Di
    Zheng, Zhitong
    Mo, Fanyang
    Zhang, Yan
    Wang, Jianbo
    CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 2012, 90 (01): : 71 - 74
  • [10] Increments for 1H and 13C NMR chemical shifts in areneboronic acids
    Bruns, S
    Sinnwell, V
    Voss, J
    MAGNETIC RESONANCE IN CHEMISTRY, 2003, 41 (04) : 269 - 272