The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water

被引：0
|
作者：
María C. Caputo
Patricio F. Provasi
Stephan P. A. Sauer
机构：
[1] FCEyN,Departamento de Física
[2] UBA and IFIBA,Department of Physics
[3] Conicet, IMIT
[4] Northeastern University - Conicet,Department of Chemistry
[5] University of Copenhagen,undefined
来源：
Theoretical Chemistry Accounts | 2018年 / 137卷
关键词：
Chemical shift; PCM; pcSseg-2 basis sets;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
We present the results of a computational study of the NMR properties of glycine in water solution at the level of density functional theory employing the B3LYP functional and the 6-31G(d,p) and pcSseg-2 basis sets, describing the solvent either via the PCM continuous solvation model or PCM with additional explicit water molecules hydrogen-bonded to the solute. We observe that the solvent causes considerable changes in the predicted magnetic shieldings and that the results depend significantly on the number of solvent molecules included in the quantum mechanical treatment.
引用
收藏
相关论文
共 50 条
  • [41] DFT Study on the NMR Chemical Shifts of Molecules Confined in Carbon Nanotubes
    Ren, Pengju
    Zheng, Anmin
    Pan, Xiulian
    Han, Xiuwen
    Bao, Xinhe
    JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (44): : 23418 - 23424
  • [42] Quantum-chemical calculations of NMR chemical shifts of organic molecules: XV. Relativistic calculations of 29Si NMR chemical shifts of silanes
    S. V. Fedorov
    Yu. Yu. Rusakov
    L. B. Krivdin
    Russian Journal of Organic Chemistry, 2017, 53 : 643 - 651
  • [43] Quantum-chemical calculations of NMR chemical shifts of organic molecules: XV. Relativistic calculations of 29Si NMR chemical shifts of silanes
    Fedorov, S. V.
    Rusakov, Yu. Yu.
    Krivdin, L. B.
    RUSSIAN JOURNAL OF ORGANIC CHEMISTRY, 2017, 53 (05) : 643 - 651
  • [44] Prediction of pK(a) shifts without truncation of electrostatic interactions: An explicit solvent calculation for succinic acid
    Figueirido, F
    DelBuono, GS
    Levy, RM
    JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (16): : 6389 - 6392
  • [45] AN APPROACH TO CALCULATION OF NMR SOLVENT ANISOTROPY SHIFTS FOR NON-POLAR SOLUTES IN BENZENE
    BECCONSALL, JK
    MOLECULAR PHYSICS, 1970, 18 (03) : 337 - +
  • [46] A PRIORI CALCULATION OF CHEMICAL-SHIFTS OF F-19 IN NMR ANALYSIS - IMPROVEMENT AND EXTENSION OF THE FORECAST MODEL FOR SATURATED MOLECULES
    BAUDUIN, G
    PIETRASANTA, Y
    BELBACHIR, M
    BENZAZA, A
    JOURNAL OF FLUORINE CHEMISTRY, 1991, 52 (03) : 277 - 294
  • [47] Calculation of C-13 NMR chemical shifts and coupling constants for the analysis of conformer populations and relative configuration in flexible molecules
    Stahl, M
    Schopfer, U
    Frenking, G
    Hoffmann, RW
    MOLECULAR PHYSICS, 1997, 92 (03) : 569 - 579
  • [48] Steric effects on NMR chemical shifts controlled by the solvent's accessible surface
    1600,
  • [49] STERIC EFFECTS ON NMR CHEMICAL-SHIFTS CONTROLLED BY THE SOLVENT ACCESSIBLE SURFACE
    SCHRAML, J
    JAKOUBKOVA, M
    KVICALOVA, M
    KASAL, A
    JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1994, (01): : 1 - 2
  • [50] Solvent effect on the 77Se NMR chemical shifts of diphenyl diselenides
    Bartz, Ricardo Hellwig
    Hellwig, Paola dos Santos
    Perin, Gelson
    Iarocz, Lucas Emanuel Beluzzo
    Madabeni, Andrea
    Orian, Laura
    Silva, Marcio Santos
    NEW JOURNAL OF CHEMISTRY, 2024, 48 (07) : 2971 - 2978
12345