Journal of Molecular Structure, volume 1106, pages 373-381

The importance of suppressing spin diffusion effects in the accurate determination of the spatial structure of a flexible molecule by nuclear Overhauser effect spectroscopy

Khodov Ilya A. ^{1, 2}

Efimov Sergey ³

Klochkov V V ³

Batista de Carvalho Luís A. E. ⁴

Kiselev M G ⁵

Hide authors affiliations Show authors affiliations: 5 affiliations

G.A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Akademicheskaya St. 1, Ivanovo, 153045, Russia |

Institute of Physics, Kazan Federal University, Kremlevskaya St. 18, Kazan, 420008, Russia |

Institute of Physics, Kazan Federal University, Kremlevskaya St. 18, Kazan 420008, Russia. |

⁴

Molecular Physical Chemistry R&D Unit, University of Coimbra, Coimbra 3004-535, Portugal. |

⁵

G. A. Krestov Institute of Solution Chemistry , Russian Academy of Sciences , Akademicheskaya St. 1 , Ivanovo , 153045 , Russia. |

Publication type: Journal Article

Publication date: 2016-02-01

Elsevier

Journal: Journal of Molecular Structure

Quartile SCImago

Quartile WOS

Impact factor: 3.8

ISSN: 00222860

DOI: 10.1016/j.molstruc.2015.10.055

Copy DOI

Organic Chemistry

Inorganic Chemistry

Spectroscopy

Analytical Chemistry

Abstract

Two-dimensional nuclear Overhauser effect spectroscopy is applied to the elucidation of conformation distribution of small molecules in solution. An essential influence of the nonlinear multistep magnetization transfer (spin diffusion) on the NMR-based analysis of conformers distribution for small druglike molecules in solution was revealed. Therefore, the spin diffusion should be eliminated from the obtained NMR data in order to obtain accurate results. Efficiency of QUIET-NOESY spectroscopy in solving the problem of accurate determination of inter-proton distances in a small molecule was shown in a study of ibuprofen. Although it requires much experimental time, this technique was found to be helpful to solve the spin diffusion problem.

By date By citations

Citations by journals

	2 4 6 8 10 12
Journal of Molecular Liquids	Journal of Molecular Liquids, 11, 32.35% Journal of Molecular Liquids 11 publications, 32.35%
Russian Journal of Physical Chemistry B	Russian Journal of Physical Chemistry B, 3, 8.82% Russian Journal of Physical Chemistry B 3 publications, 8.82%
Pharmaceutics	Pharmaceutics, 2, 5.88% Pharmaceutics 2 publications, 5.88%
Acta crystallographica. Section C, Structural chemistry	Acta crystallographica. Section C, Structural chemistry, 1, 2.94% Acta crystallographica. Section C, Structural chemistry 1 publication, 2.94%
Biochemical and Biophysical Research Communications	Biochemical and Biophysical Research Communications, 1, 2.94% Biochemical and Biophysical Research Communications 1 publication, 2.94%
New Journal of Chemistry	New Journal of Chemistry, 1, 2.94% New Journal of Chemistry 1 publication, 2.94%
AIP Conference Proceedings	AIP Conference Proceedings, 1, 2.94% AIP Conference Proceedings 1 publication, 2.94%
Journal of Photochemistry and Photobiology A: Chemistry	Journal of Photochemistry and Photobiology A: Chemistry, 1, 2.94% Journal of Photochemistry and Photobiology A: Chemistry 1 publication, 2.94%
Journal of Pharmaceutical Sciences	Journal of Pharmaceutical Sciences, 1, 2.94% Journal of Pharmaceutical Sciences 1 publication, 2.94%
Russian Chemical Bulletin	Russian Chemical Bulletin, 1, 2.94% Russian Chemical Bulletin 1 publication, 2.94%
Journal of Molecular Structure	Journal of Molecular Structure, 1, 2.94% Journal of Molecular Structure 1 publication, 2.94%
Journal of Magnetic Resonance	Journal of Magnetic Resonance, 1, 2.94% Journal of Magnetic Resonance 1 publication, 2.94%
Physical Review Materials	Physical Review Materials, 1, 2.94% Physical Review Materials 1 publication, 2.94%
Materials	Materials, 1, 2.94% Materials 1 publication, 2.94%
European Biophysics Journal	European Biophysics Journal, 1, 2.94% European Biophysics Journal 1 publication, 2.94%
ACS Omega	ACS Omega, 1, 2.94% ACS Omega 1 publication, 2.94%
Molecules	Molecules, 1, 2.94% Molecules 1 publication, 2.94%
Applied Magnetic Resonance	Applied Magnetic Resonance, 1, 2.94% Applied Magnetic Resonance 1 publication, 2.94%
International Journal of Molecular Sciences	International Journal of Molecular Sciences, 1, 2.94% International Journal of Molecular Sciences 1 publication, 2.94%
Overlap Determinant Method in the Theory of Pericyclic Reactions	Overlap Determinant Method in the Theory of Pericyclic Reactions, 1, 2.94% Overlap Determinant Method in the Theory of Pericyclic Reactions 1 publication, 2.94%
	2 4 6 8 10 12

Citations by publishers

	2 4 6 8 10 12 14 16
Elsevier	Elsevier, 16, 47.06% Elsevier 16 publications, 47.06%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 5, 14.71% Multidisciplinary Digital Publishing Institute (MDPI) 5 publications, 14.71%
Springer Nature	Springer Nature, 4, 11.76% Springer Nature 4 publications, 11.76%
Pleiades Publishing	Pleiades Publishing, 3, 8.82% Pleiades Publishing 3 publications, 8.82%
International Union of Crystallography (IUCr)	International Union of Crystallography (IUCr), 1, 2.94% International Union of Crystallography (IUCr) 1 publication, 2.94%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 1, 2.94% Royal Society of Chemistry (RSC) 1 publication, 2.94%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 1, 2.94% American Institute of Physics (AIP) 1 publication, 2.94%
American Physical Society (APS)	American Physical Society (APS), 1, 2.94% American Physical Society (APS) 1 publication, 2.94%
American Chemical Society (ACS)	American Chemical Society (ACS), 1, 2.94% American Chemical Society (ACS) 1 publication, 2.94%
	2 4 6 8 10 12 14 16

We do not take into account publications that without a DOI.
Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
Statistics recalculated weekly.

{"yearsCitations":{"type":"bar","data":{"show":true,"labels":[2016,2017,2018,2019,2020,2021,2022,2023,2024],"ids":[0,0,0,0,0,0,0,0,0],"codes":[0,0,0,0,0,0,0,0,0],"imageUrls":["","","","","","","","",""],"datasets":[{"label":"Citations number","data":[3,2,1,4,7,3,5,8,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":["8.82","5.88","2.94","11.76","20.59","8.82","14.71","23.53","2.94"],"barThickness":null}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"journals":{"type":"bar","data":{"show":true,"labels":["Journal of Molecular Liquids","Russian Journal of Physical Chemistry B","Pharmaceutics","Acta crystallographica. Section C, Structural chemistry","Biochemical and Biophysical Research Communications","New Journal of Chemistry","AIP Conference Proceedings","Journal of Photochemistry and Photobiology A: Chemistry","Journal of Pharmaceutical Sciences","Russian Chemical Bulletin","Journal of Molecular Structure","Journal of Magnetic Resonance","Physical Review Materials","Materials","European Biophysics Journal","ACS Omega","Molecules","Applied Magnetic Resonance","International Journal of Molecular Sciences","Overlap Determinant Method in the Theory of Pericyclic Reactions"],"ids":[13597,16359,4502,10991,12390,1404,21274,18164,7218,10918,9347,17454,7673,25198,6317,18901,1770,22807,14627,38040],"codes":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/oZgeErrVFhuDksyqFURLvYS1wtVSBWczh001igGo_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/xG3oC19920mmFVqkoVEGKGaMCeoalzyvWxPkVox5_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/ARM4e6URKRsbRZvIF0vFis9DjxGloBjnBYJXbHmZ_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/nrK64iXHTzj43wMrfN1ZoUQ0vanswGzWPN45K3jA_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp"],"datasets":[{"label":"","data":[11,3,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[32.35,8.82,5.88,2.94,2.94,2.94,2.94,2.94,2.94,2.94,2.94,2.94,2.94,2.94,2.94,2.94,2.94,2.94,2.94,2.94],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Journals","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"publishers":{"type":"bar","data":{"show":true,"labels":["Elsevier","Multidisciplinary Digital Publishing Institute (MDPI)","Springer Nature","Pleiades Publishing","International Union of Crystallography (IUCr)","Royal Society of Chemistry (RSC)","American Institute of Physics (AIP)","American Physical Society (APS)","American Chemical Society (ACS)"],"ids":[17,202,8,101,730,123,250,1539,40],"codes":[0,0,0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/oZgeErrVFhuDksyqFURLvYS1wtVSBWczh001igGo_medium.webp","\/storage\/images\/resized\/xG3oC19920mmFVqkoVEGKGaMCeoalzyvWxPkVox5_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/ARM4e6URKRsbRZvIF0vFis9DjxGloBjnBYJXbHmZ_medium.webp","\/storage\/images\/resized\/nrK64iXHTzj43wMrfN1ZoUQ0vanswGzWPN45K3jA_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp"],"datasets":[{"label":"","data":[16,5,4,3,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[47.06,14.71,11.76,8.82,2.94,2.94,2.94,2.94,2.94],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Publishers","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}}}

Metrics

Cite this

GOST |

Cite this

GOST Copy

Khodov I. A. et al. The importance of suppressing spin diffusion effects in the accurate determination of the spatial structure of a flexible molecule by nuclear Overhauser effect spectroscopy // Journal of Molecular Structure. 2016. Vol. 1106. pp. 373-381.

GOST all authors (up to 50) Copy

Khodov I. A., Efimov S., Klochkov V. V., Batista de Carvalho L. A. E., Kiselev M. G. The importance of suppressing spin diffusion effects in the accurate determination of the spatial structure of a flexible molecule by nuclear Overhauser effect spectroscopy // Journal of Molecular Structure. 2016. Vol. 1106. pp. 373-381.

RIS |

Cite this

RIS Copy

TY - JOUR

DO - 10.1016/j.molstruc.2015.10.055

UR - https://doi.org/10.1016%2Fj.molstruc.2015.10.055

TI - The importance of suppressing spin diffusion effects in the accurate determination of the spatial structure of a flexible molecule by nuclear Overhauser effect spectroscopy

T2 - Journal of Molecular Structure

AU - Kiselev, M G

AU - Khodov, Ilya A.

AU - Efimov, Sergey

AU - Klochkov, V V

AU - Batista de Carvalho, Luís A. E.

PY - 2016

DA - 2016/02/01 00:00:00

PB - Elsevier

SP - 373-381

VL - 1106

SN - 0022-2860

ER -

BibTex

Cite this

BibTex Copy

@article{2016_Khodov,

author = {M G Kiselev and Ilya A. Khodov and Sergey Efimov and V V Klochkov and Luís A. E. Batista de Carvalho},

title = {The importance of suppressing spin diffusion effects in the accurate determination of the spatial structure of a flexible molecule by nuclear Overhauser effect spectroscopy},

journal = {Journal of Molecular Structure},

year = {2016},

volume = {1106},

publisher = {Elsevier},

month = {feb},

url = {https://doi.org/10.1016%2Fj.molstruc.2015.10.055},

pages = {373--381},

doi = {10.1016/j.molstruc.2015.10.055}

}

Found error?

Publisher

Elsevier

Journal

Journal of Molecular Structure

Quartile SCImago

Quartile WOS

Impact factor

3.8

ISSN

00222860 (Print)

Labs

UNU Fluid Spectrum

Profiles