Structure of pyridoxine solvates in aqueous solution from quantum-chemical calculations and NMR spectroscopy

被引：0
作者：
G. A. Gamov
V. V. Aleksandriiskii
V. A. Sharnin
机构：
[1] Ivanovo State University of Chemistry and Technology,Krestov Institute of Solution Chemistry
[2] Russian Academy of Sciences,undefined
来源：
Journal of Structural Chemistry | 2017年 / 58卷
关键词：
pyridoxine; DFT; NMR; solvation; tautomeric equilibrium;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
A geometric optimization is performed for the neutral, zwitterionic, and protonated forms of pyridoxine in vacuum and in water with a solvent within the polarizable continuum model (PCM). The structural parameters are optimized for pyridoxine complexes in the neutral and zwitterionic forms with 4-10 water molecules. An analysis is performed of how the number of molecules of the solvent set by the model affects the agreement between the calculated and experimental NMR spectra.
引用
收藏
页码：276 / 282
页数：6
相关论文
共 50 条
[41]   Microenvironmental and conformational structure of triblock copolymers in aqueous solution by 1H an 13C NMR spectroscopy [J].
Ma, Junhe ;
Guo, Chen ;
Tang, Yalin ;
Wang, Jing ;
Zheng, Lily ;
Liang, Xiangfeng ;
Chen, Shu ;
Liu, Huizhou .
JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2006, 299 (02) :953-961
[42]   QUANTUM CHEMICAL INVESTIGATION OF THE STRUCTURE AND NMR PROPERTIES OF SOME IMIDAZOLE DERIVATIVES WITH ANTIPROLIFERATIVE ACTIVITY [J].
Georgieva, M. ;
Andonova, L. ;
Momekov, G. ;
Zlatkov, B. ;
Zlatkov, Al. .
PHARMACIA, 2014, 61 (02) :35-47
[43]   QUANTUM-CHEMICAL CALCULATIONS OF THERMODYNAMIC CHARACTERISTICS OF SOME HETEROGENEOUS CATALYTIC PROCESSES WITH THE USE OF MULTILAYER CLUSTER MODELS [J].
Ragoyja, Ekaterina G. ;
Matulis, Vitaly E. ;
Ivashkevich, Oleg A. ;
Lyakhov, Dmitry A. ;
Michels, Dominik .
DOKLADY NATSIONALNOI AKADEMII NAUK BELARUSI, 2024, 68 (01) :36-45
[44]   The structure of fosfomycin salts in solution and in the solid state by nuclear magnetic resonance spectroscopy and DFT calculations [J].
Perez Torralba, Marta ;
Sanz, Dionisia ;
Claramunt, Rosa M. ;
Alkorta, Ibon ;
Dardonville, Christophe ;
Elguero, Jose .
TETRAHEDRON, 2018, 74 (29) :3937-3942
[45]   Analytical and Numerical Calculations of Diffusion Effects on the Intermolecular Multiple Quantum Coherences in Solution NMR [J].
Chung, Kee-Choo ;
Jin, Gyungsu ;
Won, Daeun ;
Hwang, Su Jung ;
Cho, Jee-Hyun ;
Chang, Suk-Kyu ;
Ahn, Sangdoo .
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2013, 34 (12) :3895-3898
[46]   Al(III) complexation by alizarin studied by electronic spectroscopy and quantum chemical calculations [J].
Say-Liang-Fat, Stephanie ;
Cornard, Jean-Paul .
POLYHEDRON, 2011, 30 (13) :2326-2332
[47]   SOLUTION STRUCTURE OF A HUMAN CALCITONIN ANALOG ELUCIDATED BY NMR AND DISTANCE GEOMETRY CALCULATIONS [J].
KATAHIRA, R ;
DOI, M ;
KYOGOKU, Y ;
YAMADANOSAKA, A ;
YAMASAKI, K ;
TAKAI, M ;
KOBAYASHI, Y .
INTERNATIONAL JOURNAL OF PEPTIDE AND PROTEIN RESEARCH, 1995, 45 (04) :305-311
[48]   Excited State Dynamics of 8-Vinyldeoxyguanosine in Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations [J].
Martinez-Fernandez, Lara ;
Gustavsson, Thomas ;
Diederichsen, Ulf ;
Improta, Roberto .
MOLECULES, 2020, 25 (04)
[49]   Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT [J].
Liu, Yuemin ;
Junk, Thomas ;
Liu, Yucheng ;
Tzeng, Nianfeng ;
Perkins, Richard .
JOURNAL OF MOLECULAR STRUCTURE, 2015, 1086 :43-48
[50]   Quantum-Chemical Study of the Structure of Amidinyltetramethoxycarbonylcyclopentadiene and Its Hg(II) and Tl(I) Complexes [J].
G. A. Dushenko ;
I. E. Mikhailov ;
R. M. Minyaev ;
V. I. Minkin .
Russian Journal of General Chemistry, 2023, 93 :870-880
12345