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Quantifying hydrogen-bonding strength: The measurement of 2hJNN couplings in self-assembled guanosines by solid-state 15N spin-echo MAS NMR

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Quantifying hydrogen-bonding strength : The measurement of 2hJNN couplings in self-assembled guanosines by solid-state 15N spin-echo MAS NMR. / Pham, Tran N.; Griffin, John M.; Masiero, Stefano et al.

In: Physical Chemistry Chemical Physics, Vol. 9, No. 26, 14.07.2007, p. 3416-3423.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Pham, TN, Griffin, JM, Masiero, S, Lena, S, Gottarelli, G, Hodgkinson, P, Fillip, C & Brown, SP 2007, 'Quantifying hydrogen-bonding strength: The measurement of 2hJNN couplings in self-assembled guanosines by solid-state 15N spin-echo MAS NMR', Physical Chemistry Chemical Physics, vol. 9, no. 26, pp. 3416-3423. https://doi.org/10.1039/b703513f

APA

Pham, T. N., Griffin, J. M., Masiero, S., Lena, S., Gottarelli, G., Hodgkinson, P., Fillip, C., & Brown, S. P. (2007). Quantifying hydrogen-bonding strength: The measurement of 2hJNN couplings in self-assembled guanosines by solid-state 15N spin-echo MAS NMR. Physical Chemistry Chemical Physics, 9(26), 3416-3423. https://doi.org/10.1039/b703513f

Vancouver

Pham TN, Griffin JM, Masiero S, Lena S, Gottarelli G, Hodgkinson P et al. Quantifying hydrogen-bonding strength: The measurement of 2hJNN couplings in self-assembled guanosines by solid-state 15N spin-echo MAS NMR. Physical Chemistry Chemical Physics. 2007 Jul 14;9(26):3416-3423. Epub 2007 Apr 25. doi: 10.1039/b703513f

Author

Pham, Tran N. ; Griffin, John M. ; Masiero, Stefano et al. / Quantifying hydrogen-bonding strength : The measurement of 2hJNN couplings in self-assembled guanosines by solid-state 15N spin-echo MAS NMR. In: Physical Chemistry Chemical Physics. 2007 ; Vol. 9, No. 26. pp. 3416-3423.

Bibtex

@article{169e18db7fd74b3192648401a0b1c73d,
title = "Quantifying hydrogen-bonding strength: The measurement of 2hJNN couplings in self-assembled guanosines by solid-state 15N spin-echo MAS NMR",
abstract = "2hJNN hydrogen-bond mediated J couplings are measured in the solid state for two synthetic deoxyguanosine derivatives by 15N MAS NMR spin-echo experiments. The use of rotor-synchronised Hahn-echo pulse train (RS-HEPT) 1H decoupling, with a duty cycle of 6%, allows spin-echo durations out to 200 ms, hence enabling the accurate determination of J couplings as small as 3.8 Hz. A single-crystal X-ray diffraction structure exists for the shorter alkyl chain derivative dG(C3)2: the observation of significantly different 2hJNN couplings, 6.2 ± 0.4 and 7.4 ± 0.4 Hz, for the two resolved N7 resonances is to be expected given the NH…N hydrogen-bonding distances of 2.91 and 2.83 {\AA} for the two distinct molecules in the asymmetric unit cell. For the longer alkyl chain derivative, dG(C10)2, for which there is no single-crystal diffraction structure, a 15N refocused INADEQUATE spectrum (Pham et al., J. Am. Chem. Soc., 2005, 127, 16018-16019) has demonstrated the presence of N2-H…N7 intermolecular hydrogen-bonds indicative of a quartet-like structure. The 2hJNN hydrogen-bond mediated J coupling of 5.9 ± 0.2 Hz is at the lower end of the range (5.9-8.2 Hz) of 2hJNN couplings determined from solution-state NMR of guanosine quartets in quadruplex DNA. A full discussion of the determination of error bars on the fitted parameters is given; specifically, error bars determined by a non-linear fitting (using the covariance matrix) or in a Monte-Carlo fashion are found to give effectively identical results.",
keywords = "X-RAY-DIFFRACTION, CARBON-CARBON CONNECTIVITIES, C-13-C-13 J-COUPLINGS, SCALAR COUPLINGS, CROSS-POLARIZATION, DISORDERED SOLIDS, LIPOPHILIC DEOXYGUANOSINE, CORRELATION SPECTROSCOPY, PHOSPHINE COMPLEXES, SHIFT CORRELATION",
author = "Pham, {Tran N.} and Griffin, {John M.} and Stefano Masiero and Stefano Lena and Giovanni Gottarelli and Paul Hodgkinson and Claudiu Fillip and Brown, {Steven P.}",
year = "2007",
month = jul,
day = "14",
doi = "10.1039/b703513f",
language = "English",
volume = "9",
pages = "3416--3423",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "26",

}

RIS

TY - JOUR

T1 - Quantifying hydrogen-bonding strength

T2 - The measurement of 2hJNN couplings in self-assembled guanosines by solid-state 15N spin-echo MAS NMR

AU - Pham, Tran N.

AU - Griffin, John M.

AU - Masiero, Stefano

AU - Lena, Stefano

AU - Gottarelli, Giovanni

AU - Hodgkinson, Paul

AU - Fillip, Claudiu

AU - Brown, Steven P.

PY - 2007/7/14

Y1 - 2007/7/14

N2 - 2hJNN hydrogen-bond mediated J couplings are measured in the solid state for two synthetic deoxyguanosine derivatives by 15N MAS NMR spin-echo experiments. The use of rotor-synchronised Hahn-echo pulse train (RS-HEPT) 1H decoupling, with a duty cycle of 6%, allows spin-echo durations out to 200 ms, hence enabling the accurate determination of J couplings as small as 3.8 Hz. A single-crystal X-ray diffraction structure exists for the shorter alkyl chain derivative dG(C3)2: the observation of significantly different 2hJNN couplings, 6.2 ± 0.4 and 7.4 ± 0.4 Hz, for the two resolved N7 resonances is to be expected given the NH…N hydrogen-bonding distances of 2.91 and 2.83 Å for the two distinct molecules in the asymmetric unit cell. For the longer alkyl chain derivative, dG(C10)2, for which there is no single-crystal diffraction structure, a 15N refocused INADEQUATE spectrum (Pham et al., J. Am. Chem. Soc., 2005, 127, 16018-16019) has demonstrated the presence of N2-H…N7 intermolecular hydrogen-bonds indicative of a quartet-like structure. The 2hJNN hydrogen-bond mediated J coupling of 5.9 ± 0.2 Hz is at the lower end of the range (5.9-8.2 Hz) of 2hJNN couplings determined from solution-state NMR of guanosine quartets in quadruplex DNA. A full discussion of the determination of error bars on the fitted parameters is given; specifically, error bars determined by a non-linear fitting (using the covariance matrix) or in a Monte-Carlo fashion are found to give effectively identical results.

AB - 2hJNN hydrogen-bond mediated J couplings are measured in the solid state for two synthetic deoxyguanosine derivatives by 15N MAS NMR spin-echo experiments. The use of rotor-synchronised Hahn-echo pulse train (RS-HEPT) 1H decoupling, with a duty cycle of 6%, allows spin-echo durations out to 200 ms, hence enabling the accurate determination of J couplings as small as 3.8 Hz. A single-crystal X-ray diffraction structure exists for the shorter alkyl chain derivative dG(C3)2: the observation of significantly different 2hJNN couplings, 6.2 ± 0.4 and 7.4 ± 0.4 Hz, for the two resolved N7 resonances is to be expected given the NH…N hydrogen-bonding distances of 2.91 and 2.83 Å for the two distinct molecules in the asymmetric unit cell. For the longer alkyl chain derivative, dG(C10)2, for which there is no single-crystal diffraction structure, a 15N refocused INADEQUATE spectrum (Pham et al., J. Am. Chem. Soc., 2005, 127, 16018-16019) has demonstrated the presence of N2-H…N7 intermolecular hydrogen-bonds indicative of a quartet-like structure. The 2hJNN hydrogen-bond mediated J coupling of 5.9 ± 0.2 Hz is at the lower end of the range (5.9-8.2 Hz) of 2hJNN couplings determined from solution-state NMR of guanosine quartets in quadruplex DNA. A full discussion of the determination of error bars on the fitted parameters is given; specifically, error bars determined by a non-linear fitting (using the covariance matrix) or in a Monte-Carlo fashion are found to give effectively identical results.

KW - X-RAY-DIFFRACTION

KW - CARBON-CARBON CONNECTIVITIES

KW - C-13-C-13 J-COUPLINGS

KW - SCALAR COUPLINGS

KW - CROSS-POLARIZATION

KW - DISORDERED SOLIDS

KW - LIPOPHILIC DEOXYGUANOSINE

KW - CORRELATION SPECTROSCOPY

KW - PHOSPHINE COMPLEXES

KW - SHIFT CORRELATION

U2 - 10.1039/b703513f

DO - 10.1039/b703513f

M3 - Journal article

C2 - 17664965

VL - 9

SP - 3416

EP - 3423

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 26

ER -