Science in a cup of coffee: A structural study of a trigonelline aqueous solution

Bioactive trigonelline is one of the important components of coffee, contributing to its characteristic undue bitterness. In this report we looked at the structure of an aqueous solution of trigonelline by means of Neutron Diffraction with Isotopic Substitution (NDIS). This experimental approach has...
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Autor*in:	Di Gioacchino, Michael [verfasserIn] Ricci, Maria Antonietta [verfasserIn] Bruni, Fabio [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2024

Schlagwörter:	Trigonelline aqueous solution Neutron diffraction EPSR Zundel and Eigen cations Coffee

Übergeordnetes Werk:	Enthalten in: Journal of molecular liquids - New York, NY [u.a.] : Elsevier, 1983, 396
Übergeordnetes Werk:	volume:396

DOI / URN:	10.1016/j.molliq.2024.123972

Katalog-ID:	ELV066908035

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520			\|a Bioactive trigonelline is one of the important components of coffee, contributing to its characteristic undue bitterness. In this report we looked at the structure of an aqueous solution of trigonelline by means of Neutron Diffraction with Isotopic Substitution (NDIS). This experimental approach has been coupled with a Monte Carlo simulation to get an atom-level description of the solution. The rationale behind the present study is to investigate the solvent-solute and the solute-solute interactions; these have implications relevant also to other bioactive molecules and, in addition, can provide basic information on the extraction efficiency and on the solubility of important molecules in coffee. Results indicate a limited short-ranged involvement of the solute trigonelline with the water solvent and a not negligible clustering of trigonelline molecules. The investigated solution contains both positively charged and zwitterionic trigonelline, along with Cl − and H + , with this latter ion involved in hydronium ion formation. Here it is found that the observed structures are compatible with a Zundel-like cation, thus contributing to the still on-going debate on the presence of either Zundel or Eigen complexes in acidic solution. The role of a Zundel-like cation, along with its interaction with the chloride ion, might be related to the extraction and solubility of important molecules in coffee, in order to define the best water composition resulting in the best coffee.
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allfields	10.1016/j.molliq.2024.123972 doi (DE-627)ELV066908035 (ELSEVIER)S0167-7322(24)00027-8 DE-627 ger DE-627 rda eng 540 VZ 35.21 bkl Di Gioacchino, Michael verfasserin (orcid)0000-0001-7465-2456 aut Science in a cup of coffee: A structural study of a trigonelline aqueous solution 2024 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Bioactive trigonelline is one of the important components of coffee, contributing to its characteristic undue bitterness. In this report we looked at the structure of an aqueous solution of trigonelline by means of Neutron Diffraction with Isotopic Substitution (NDIS). This experimental approach has been coupled with a Monte Carlo simulation to get an atom-level description of the solution. The rationale behind the present study is to investigate the solvent-solute and the solute-solute interactions; these have implications relevant also to other bioactive molecules and, in addition, can provide basic information on the extraction efficiency and on the solubility of important molecules in coffee. Results indicate a limited short-ranged involvement of the solute trigonelline with the water solvent and a not negligible clustering of trigonelline molecules. The investigated solution contains both positively charged and zwitterionic trigonelline, along with Cl − and H + , with this latter ion involved in hydronium ion formation. Here it is found that the observed structures are compatible with a Zundel-like cation, thus contributing to the still on-going debate on the presence of either Zundel or Eigen complexes in acidic solution. The role of a Zundel-like cation, along with its interaction with the chloride ion, might be related to the extraction and solubility of important molecules in coffee, in order to define the best water composition resulting in the best coffee. Trigonelline aqueous solution Neutron diffraction EPSR Zundel and Eigen cations Coffee Ricci, Maria Antonietta verfasserin (orcid)0000-0002-6904-6686 aut Bruni, Fabio verfasserin (orcid)0000-0002-2290-0283 aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 396 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:396 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 396
spelling	10.1016/j.molliq.2024.123972 doi (DE-627)ELV066908035 (ELSEVIER)S0167-7322(24)00027-8 DE-627 ger DE-627 rda eng 540 VZ 35.21 bkl Di Gioacchino, Michael verfasserin (orcid)0000-0001-7465-2456 aut Science in a cup of coffee: A structural study of a trigonelline aqueous solution 2024 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Bioactive trigonelline is one of the important components of coffee, contributing to its characteristic undue bitterness. In this report we looked at the structure of an aqueous solution of trigonelline by means of Neutron Diffraction with Isotopic Substitution (NDIS). This experimental approach has been coupled with a Monte Carlo simulation to get an atom-level description of the solution. The rationale behind the present study is to investigate the solvent-solute and the solute-solute interactions; these have implications relevant also to other bioactive molecules and, in addition, can provide basic information on the extraction efficiency and on the solubility of important molecules in coffee. Results indicate a limited short-ranged involvement of the solute trigonelline with the water solvent and a not negligible clustering of trigonelline molecules. The investigated solution contains both positively charged and zwitterionic trigonelline, along with Cl − and H + , with this latter ion involved in hydronium ion formation. Here it is found that the observed structures are compatible with a Zundel-like cation, thus contributing to the still on-going debate on the presence of either Zundel or Eigen complexes in acidic solution. The role of a Zundel-like cation, along with its interaction with the chloride ion, might be related to the extraction and solubility of important molecules in coffee, in order to define the best water composition resulting in the best coffee. Trigonelline aqueous solution Neutron diffraction EPSR Zundel and Eigen cations Coffee Ricci, Maria Antonietta verfasserin (orcid)0000-0002-6904-6686 aut Bruni, Fabio verfasserin (orcid)0000-0002-2290-0283 aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 396 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:396 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 396
allfields_unstemmed	10.1016/j.molliq.2024.123972 doi (DE-627)ELV066908035 (ELSEVIER)S0167-7322(24)00027-8 DE-627 ger DE-627 rda eng 540 VZ 35.21 bkl Di Gioacchino, Michael verfasserin (orcid)0000-0001-7465-2456 aut Science in a cup of coffee: A structural study of a trigonelline aqueous solution 2024 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Bioactive trigonelline is one of the important components of coffee, contributing to its characteristic undue bitterness. In this report we looked at the structure of an aqueous solution of trigonelline by means of Neutron Diffraction with Isotopic Substitution (NDIS). This experimental approach has been coupled with a Monte Carlo simulation to get an atom-level description of the solution. The rationale behind the present study is to investigate the solvent-solute and the solute-solute interactions; these have implications relevant also to other bioactive molecules and, in addition, can provide basic information on the extraction efficiency and on the solubility of important molecules in coffee. Results indicate a limited short-ranged involvement of the solute trigonelline with the water solvent and a not negligible clustering of trigonelline molecules. The investigated solution contains both positively charged and zwitterionic trigonelline, along with Cl − and H + , with this latter ion involved in hydronium ion formation. Here it is found that the observed structures are compatible with a Zundel-like cation, thus contributing to the still on-going debate on the presence of either Zundel or Eigen complexes in acidic solution. The role of a Zundel-like cation, along with its interaction with the chloride ion, might be related to the extraction and solubility of important molecules in coffee, in order to define the best water composition resulting in the best coffee. Trigonelline aqueous solution Neutron diffraction EPSR Zundel and Eigen cations Coffee Ricci, Maria Antonietta verfasserin (orcid)0000-0002-6904-6686 aut Bruni, Fabio verfasserin (orcid)0000-0002-2290-0283 aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 396 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:396 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 396
allfieldsGer	10.1016/j.molliq.2024.123972 doi (DE-627)ELV066908035 (ELSEVIER)S0167-7322(24)00027-8 DE-627 ger DE-627 rda eng 540 VZ 35.21 bkl Di Gioacchino, Michael verfasserin (orcid)0000-0001-7465-2456 aut Science in a cup of coffee: A structural study of a trigonelline aqueous solution 2024 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Bioactive trigonelline is one of the important components of coffee, contributing to its characteristic undue bitterness. In this report we looked at the structure of an aqueous solution of trigonelline by means of Neutron Diffraction with Isotopic Substitution (NDIS). This experimental approach has been coupled with a Monte Carlo simulation to get an atom-level description of the solution. The rationale behind the present study is to investigate the solvent-solute and the solute-solute interactions; these have implications relevant also to other bioactive molecules and, in addition, can provide basic information on the extraction efficiency and on the solubility of important molecules in coffee. Results indicate a limited short-ranged involvement of the solute trigonelline with the water solvent and a not negligible clustering of trigonelline molecules. The investigated solution contains both positively charged and zwitterionic trigonelline, along with Cl − and H + , with this latter ion involved in hydronium ion formation. Here it is found that the observed structures are compatible with a Zundel-like cation, thus contributing to the still on-going debate on the presence of either Zundel or Eigen complexes in acidic solution. The role of a Zundel-like cation, along with its interaction with the chloride ion, might be related to the extraction and solubility of important molecules in coffee, in order to define the best water composition resulting in the best coffee. Trigonelline aqueous solution Neutron diffraction EPSR Zundel and Eigen cations Coffee Ricci, Maria Antonietta verfasserin (orcid)0000-0002-6904-6686 aut Bruni, Fabio verfasserin (orcid)0000-0002-2290-0283 aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 396 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:396 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 396
allfieldsSound	10.1016/j.molliq.2024.123972 doi (DE-627)ELV066908035 (ELSEVIER)S0167-7322(24)00027-8 DE-627 ger DE-627 rda eng 540 VZ 35.21 bkl Di Gioacchino, Michael verfasserin (orcid)0000-0001-7465-2456 aut Science in a cup of coffee: A structural study of a trigonelline aqueous solution 2024 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Bioactive trigonelline is one of the important components of coffee, contributing to its characteristic undue bitterness. In this report we looked at the structure of an aqueous solution of trigonelline by means of Neutron Diffraction with Isotopic Substitution (NDIS). This experimental approach has been coupled with a Monte Carlo simulation to get an atom-level description of the solution. The rationale behind the present study is to investigate the solvent-solute and the solute-solute interactions; these have implications relevant also to other bioactive molecules and, in addition, can provide basic information on the extraction efficiency and on the solubility of important molecules in coffee. Results indicate a limited short-ranged involvement of the solute trigonelline with the water solvent and a not negligible clustering of trigonelline molecules. The investigated solution contains both positively charged and zwitterionic trigonelline, along with Cl − and H + , with this latter ion involved in hydronium ion formation. Here it is found that the observed structures are compatible with a Zundel-like cation, thus contributing to the still on-going debate on the presence of either Zundel or Eigen complexes in acidic solution. The role of a Zundel-like cation, along with its interaction with the chloride ion, might be related to the extraction and solubility of important molecules in coffee, in order to define the best water composition resulting in the best coffee. Trigonelline aqueous solution Neutron diffraction EPSR Zundel and Eigen cations Coffee Ricci, Maria Antonietta verfasserin (orcid)0000-0002-6904-6686 aut Bruni, Fabio verfasserin (orcid)0000-0002-2290-0283 aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 396 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:396 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 396
language	English
source	Enthalten in Journal of molecular liquids 396 volume:396
sourceStr	Enthalten in Journal of molecular liquids 396 volume:396
format_phy_str_mv	Article
bklname	Lösungen Flüssigkeiten
institution	findex.gbv.de
topic_facet	Trigonelline aqueous solution Neutron diffraction EPSR Zundel and Eigen cations Coffee
dewey-raw	540
isfreeaccess_bool	false
container_title	Journal of molecular liquids
authorswithroles_txt_mv	Di Gioacchino, Michael @@aut@@ Ricci, Maria Antonietta @@aut@@ Bruni, Fabio @@aut@@
publishDateDaySort_date	2024-01-01T00:00:00Z
hierarchy_top_id	302469664
dewey-sort	3540
id	ELV066908035
language_de	englisch
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author	Di Gioacchino, Michael
spellingShingle	Di Gioacchino, Michael ddc 540 bkl 35.21 misc Trigonelline aqueous solution misc Neutron diffraction misc EPSR misc Zundel and Eigen cations misc Coffee Science in a cup of coffee: A structural study of a trigonelline aqueous solution
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topic_title	540 VZ 35.21 bkl Science in a cup of coffee: A structural study of a trigonelline aqueous solution Trigonelline aqueous solution Neutron diffraction EPSR Zundel and Eigen cations Coffee
topic	ddc 540 bkl 35.21 misc Trigonelline aqueous solution misc Neutron diffraction misc EPSR misc Zundel and Eigen cations misc Coffee
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title	Science in a cup of coffee: A structural study of a trigonelline aqueous solution
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title_full	Science in a cup of coffee: A structural study of a trigonelline aqueous solution
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title_sort	science in a cup of coffee: a structural study of a trigonelline aqueous solution
title_auth	Science in a cup of coffee: A structural study of a trigonelline aqueous solution
abstract	Bioactive trigonelline is one of the important components of coffee, contributing to its characteristic undue bitterness. In this report we looked at the structure of an aqueous solution of trigonelline by means of Neutron Diffraction with Isotopic Substitution (NDIS). This experimental approach has been coupled with a Monte Carlo simulation to get an atom-level description of the solution. The rationale behind the present study is to investigate the solvent-solute and the solute-solute interactions; these have implications relevant also to other bioactive molecules and, in addition, can provide basic information on the extraction efficiency and on the solubility of important molecules in coffee. Results indicate a limited short-ranged involvement of the solute trigonelline with the water solvent and a not negligible clustering of trigonelline molecules. The investigated solution contains both positively charged and zwitterionic trigonelline, along with Cl − and H + , with this latter ion involved in hydronium ion formation. Here it is found that the observed structures are compatible with a Zundel-like cation, thus contributing to the still on-going debate on the presence of either Zundel or Eigen complexes in acidic solution. The role of a Zundel-like cation, along with its interaction with the chloride ion, might be related to the extraction and solubility of important molecules in coffee, in order to define the best water composition resulting in the best coffee.
abstractGer	Bioactive trigonelline is one of the important components of coffee, contributing to its characteristic undue bitterness. In this report we looked at the structure of an aqueous solution of trigonelline by means of Neutron Diffraction with Isotopic Substitution (NDIS). This experimental approach has been coupled with a Monte Carlo simulation to get an atom-level description of the solution. The rationale behind the present study is to investigate the solvent-solute and the solute-solute interactions; these have implications relevant also to other bioactive molecules and, in addition, can provide basic information on the extraction efficiency and on the solubility of important molecules in coffee. Results indicate a limited short-ranged involvement of the solute trigonelline with the water solvent and a not negligible clustering of trigonelline molecules. The investigated solution contains both positively charged and zwitterionic trigonelline, along with Cl − and H + , with this latter ion involved in hydronium ion formation. Here it is found that the observed structures are compatible with a Zundel-like cation, thus contributing to the still on-going debate on the presence of either Zundel or Eigen complexes in acidic solution. The role of a Zundel-like cation, along with its interaction with the chloride ion, might be related to the extraction and solubility of important molecules in coffee, in order to define the best water composition resulting in the best coffee.
abstract_unstemmed	Bioactive trigonelline is one of the important components of coffee, contributing to its characteristic undue bitterness. In this report we looked at the structure of an aqueous solution of trigonelline by means of Neutron Diffraction with Isotopic Substitution (NDIS). This experimental approach has been coupled with a Monte Carlo simulation to get an atom-level description of the solution. The rationale behind the present study is to investigate the solvent-solute and the solute-solute interactions; these have implications relevant also to other bioactive molecules and, in addition, can provide basic information on the extraction efficiency and on the solubility of important molecules in coffee. Results indicate a limited short-ranged involvement of the solute trigonelline with the water solvent and a not negligible clustering of trigonelline molecules. The investigated solution contains both positively charged and zwitterionic trigonelline, along with Cl − and H + , with this latter ion involved in hydronium ion formation. Here it is found that the observed structures are compatible with a Zundel-like cation, thus contributing to the still on-going debate on the presence of either Zundel or Eigen complexes in acidic solution. The role of a Zundel-like cation, along with its interaction with the chloride ion, might be related to the extraction and solubility of important molecules in coffee, in order to define the best water composition resulting in the best coffee.
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title_short	Science in a cup of coffee: A structural study of a trigonelline aqueous solution
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up_date	2024-07-06T19:25:04.998Z
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