IPAP-HSQMBC: Measurement of long-range heteronuclear coupling constants from spin-state selective multiplets

Sergi Gil; Juan Félix Espinosa; Teodor Parella

doi:10.1016/j.jmr.2010.09.017

IPAP-HSQMBC: Measurement of long-range heteronuclear coupling constants from spin-state selective multiplets

Sergi Gil, Juan Félix Espinosa, Teodor Parella

Department of Chemistry

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

38 Citations (Scopus)

Abstract

A new NMR approach is proposed for the measurement of long-range heteronuclear coupling constants (nJXH, n > 1) in natural abundance molecules. Two complementary in-phase (IP) and anti-phase (AP) data are separately recorded from a modified HSQMBC experiment and then added/subtracted to provide spin-state-selective α/β-HSQMBC spectra. The magnitude of nJXH can be directly determined by simple analysis of the relative displacement between α- and β-cross-peaks. The robustness of this IPAP-HSQMBC experiment is evaluated experimentally and by simulation using a variety of different conditions. Important aspects such as signal intensity dependence and presence of unwanted cross-talk effects are discussed and examples on the measurement of small proton-carbon ( nJCH) and proton-nitrogen (nJNH) coupling constants are provided. © 2010 Elsevier Inc. All rights reserved.

Original language	English
Pages (from-to)	312-321
Journal	Journal of Magnetic Resonance
Volume	207
Issue number	2
DOIs	https://doi.org/10.1016/j.jmr.2010.09.017
Publication status	Published - 1 Dec 2010

Keywords

HSQMBC
IPAP
Long-range proton-carbon coupling constants

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title = "IPAP-HSQMBC: Measurement of long-range heteronuclear coupling constants from spin-state selective multiplets",

abstract = "A new NMR approach is proposed for the measurement of long-range heteronuclear coupling constants (nJXH, n > 1) in natural abundance molecules. Two complementary in-phase (IP) and anti-phase (AP) data are separately recorded from a modified HSQMBC experiment and then added/subtracted to provide spin-state-selective α/β-HSQMBC spectra. The magnitude of nJXH can be directly determined by simple analysis of the relative displacement between α- and β-cross-peaks. The robustness of this IPAP-HSQMBC experiment is evaluated experimentally and by simulation using a variety of different conditions. Important aspects such as signal intensity dependence and presence of unwanted cross-talk effects are discussed and examples on the measurement of small proton-carbon ( nJCH) and proton-nitrogen (nJNH) coupling constants are provided. {\textcopyright} 2010 Elsevier Inc. All rights reserved.",

keywords = "HSQMBC, IPAP, Long-range proton-carbon coupling constants",

author = "Sergi Gil and Espinosa, {Juan F{\'e}lix} and Teodor Parella",

year = "2010",

month = dec,

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doi = "10.1016/j.jmr.2010.09.017",

language = "English",

volume = "207",

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TY - JOUR

T1 - IPAP-HSQMBC: Measurement of long-range heteronuclear coupling constants from spin-state selective multiplets

AU - Gil, Sergi

AU - Espinosa, Juan Félix

AU - Parella, Teodor

PY - 2010/12/1

Y1 - 2010/12/1

N2 - A new NMR approach is proposed for the measurement of long-range heteronuclear coupling constants (nJXH, n > 1) in natural abundance molecules. Two complementary in-phase (IP) and anti-phase (AP) data are separately recorded from a modified HSQMBC experiment and then added/subtracted to provide spin-state-selective α/β-HSQMBC spectra. The magnitude of nJXH can be directly determined by simple analysis of the relative displacement between α- and β-cross-peaks. The robustness of this IPAP-HSQMBC experiment is evaluated experimentally and by simulation using a variety of different conditions. Important aspects such as signal intensity dependence and presence of unwanted cross-talk effects are discussed and examples on the measurement of small proton-carbon ( nJCH) and proton-nitrogen (nJNH) coupling constants are provided. © 2010 Elsevier Inc. All rights reserved.

AB - A new NMR approach is proposed for the measurement of long-range heteronuclear coupling constants (nJXH, n > 1) in natural abundance molecules. Two complementary in-phase (IP) and anti-phase (AP) data are separately recorded from a modified HSQMBC experiment and then added/subtracted to provide spin-state-selective α/β-HSQMBC spectra. The magnitude of nJXH can be directly determined by simple analysis of the relative displacement between α- and β-cross-peaks. The robustness of this IPAP-HSQMBC experiment is evaluated experimentally and by simulation using a variety of different conditions. Important aspects such as signal intensity dependence and presence of unwanted cross-talk effects are discussed and examples on the measurement of small proton-carbon ( nJCH) and proton-nitrogen (nJNH) coupling constants are provided. © 2010 Elsevier Inc. All rights reserved.

KW - HSQMBC

KW - IPAP

KW - Long-range proton-carbon coupling constants

U2 - 10.1016/j.jmr.2010.09.017

DO - 10.1016/j.jmr.2010.09.017

M3 - Article

VL - 207

SP - 312

EP - 321

IS - 2

ER -