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A close view of the organic linker in a MOF : structural insights from a combined 1H NMR relaxometry and computational investigation. / Pizzanelli, Silvia; Monti, Susanna; Gordeeva, Larisa G. et al.

In: Physical Chemistry Chemical Physics, Vol. 22, No. 27, 21.07.2020, p. 15222-15230.

Research output: Contribution to journal › Article › peer-review

Harvard

Pizzanelli, S, Monti, S, Gordeeva, LG, Solovyeva, MV, Freni, A & Forte, C 2020, 'A close view of the organic linker in a MOF: structural insights from a combined 1H NMR relaxometry and computational investigation', Physical Chemistry Chemical Physics, vol. 22, no. 27, pp. 15222-15230. https://doi.org/10.1039/d0cp01863e

APA

Pizzanelli, S., Monti, S., Gordeeva, L. G., Solovyeva, M. V., Freni, A., & Forte, C. (2020). A close view of the organic linker in a MOF: structural insights from a combined 1H NMR relaxometry and computational investigation. Physical Chemistry Chemical Physics, 22(27), 15222-15230. https://doi.org/10.1039/d0cp01863e

Vancouver

Pizzanelli S, Monti S, Gordeeva LG, Solovyeva MV, Freni A, Forte C. A close view of the organic linker in a MOF: structural insights from a combined 1H NMR relaxometry and computational investigation. Physical Chemistry Chemical Physics. 2020 Jul 21;22(27):15222-15230. doi: 10.1039/d0cp01863e

Author

Pizzanelli, Silvia ; Monti, Susanna ; Gordeeva, Larisa G. et al. / A close view of the organic linker in a MOF : structural insights from a combined 1H NMR relaxometry and computational investigation. In: Physical Chemistry Chemical Physics. 2020 ; Vol. 22, No. 27. pp. 15222-15230.

BibTeX

@article{139f80d1b5174815ae13a1067b017b73,
title = "A close view of the organic linker in a MOF: structural insights from a combined 1H NMR relaxometry and computational investigation",
abstract = "The organic linker in a metal organic framework (MOF) affects its adsorption behavior and performance, and its structure and dynamics play a role in the modulation of the adsorption properties. In this work, the combination of 1H nuclear magnetic resonance (NMR) longitudinal relaxometry and theoretical calculations allowed details of the structure and dynamics of the organic linker in the NH2-MIL-125 MOF to be obtained. In particular, fast field cycling (FFC) NMR, applied here for the first time on MOFs, was used to disclose the dynamics of the amino group and its electronic environment through the analysis of the 14N quadrupole relaxation peaks, observed in the frequency interval 0.5-5 MHz, at different temperatures from 25 to 110 °C. The line width of the peaks allowed a lower boundary on the rotational correlation time of the N-H bonds to be set, whereas relevant changes in the amplitudes were interpreted in terms of a change in the orientation of the 14N averaged electric field gradient tensor. The experimental findings were complemented by quantum chemistry calculations and classical molecular dynamics simulations.",
keywords = "TEREPHTHALATE PHENYLENES, ROTATIONAL-DYNAMICS, HEAT TRANSFORMATION, FRAMEWORKS, N-14, RELAXATION, MOBILITY, SEPARATION, STORAGE",
author = "Silvia Pizzanelli and Susanna Monti and Gordeeva, {Larisa G.} and Solovyeva, {Marina V.} and Angelo Freni and Claudia Forte",
note = "Publisher Copyright: {\textcopyright} 2020 the Owner Societies. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.",
year = "2020",
month = jul,
day = "21",
doi = "10.1039/d0cp01863e",
language = "English",
volume = "22",
pages = "15222--15230",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "27",

}

RIS

TY - JOUR

T1 - A close view of the organic linker in a MOF

T2 - structural insights from a combined 1H NMR relaxometry and computational investigation

AU - Pizzanelli, Silvia

AU - Monti, Susanna

AU - Gordeeva, Larisa G.

AU - Solovyeva, Marina V.

AU - Freni, Angelo

AU - Forte, Claudia

N1 - Publisher Copyright: © 2020 the Owner Societies. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2020/7/21

Y1 - 2020/7/21

N2 - The organic linker in a metal organic framework (MOF) affects its adsorption behavior and performance, and its structure and dynamics play a role in the modulation of the adsorption properties. In this work, the combination of 1H nuclear magnetic resonance (NMR) longitudinal relaxometry and theoretical calculations allowed details of the structure and dynamics of the organic linker in the NH2-MIL-125 MOF to be obtained. In particular, fast field cycling (FFC) NMR, applied here for the first time on MOFs, was used to disclose the dynamics of the amino group and its electronic environment through the analysis of the 14N quadrupole relaxation peaks, observed in the frequency interval 0.5-5 MHz, at different temperatures from 25 to 110 °C. The line width of the peaks allowed a lower boundary on the rotational correlation time of the N-H bonds to be set, whereas relevant changes in the amplitudes were interpreted in terms of a change in the orientation of the 14N averaged electric field gradient tensor. The experimental findings were complemented by quantum chemistry calculations and classical molecular dynamics simulations.

AB - The organic linker in a metal organic framework (MOF) affects its adsorption behavior and performance, and its structure and dynamics play a role in the modulation of the adsorption properties. In this work, the combination of 1H nuclear magnetic resonance (NMR) longitudinal relaxometry and theoretical calculations allowed details of the structure and dynamics of the organic linker in the NH2-MIL-125 MOF to be obtained. In particular, fast field cycling (FFC) NMR, applied here for the first time on MOFs, was used to disclose the dynamics of the amino group and its electronic environment through the analysis of the 14N quadrupole relaxation peaks, observed in the frequency interval 0.5-5 MHz, at different temperatures from 25 to 110 °C. The line width of the peaks allowed a lower boundary on the rotational correlation time of the N-H bonds to be set, whereas relevant changes in the amplitudes were interpreted in terms of a change in the orientation of the 14N averaged electric field gradient tensor. The experimental findings were complemented by quantum chemistry calculations and classical molecular dynamics simulations.

KW - TEREPHTHALATE PHENYLENES

KW - ROTATIONAL-DYNAMICS

KW - HEAT TRANSFORMATION

KW - FRAMEWORKS

KW - N-14

KW - RELAXATION

KW - MOBILITY

KW - SEPARATION

KW - STORAGE

UR - http://www.scopus.com/inward/record.url?scp=85088246709&partnerID=8YFLogxK

U2 - 10.1039/d0cp01863e

DO - 10.1039/d0cp01863e

M3 - Article

C2 - 32601632

AN - SCOPUS:85088246709

VL - 22

SP - 15222

EP - 15230

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 27

ER -

ID: 24870290