17O and 1H NMR spectral parameters in isolated water molecules
Small amounts of water enriched in oxygen-17 were studied by 17 O and 1 H NMR in binary gaseous mixtures with Xe, Kr, CHF 3 and CH 3 F and CO 2 . The distinct linear dependences of 17 O and 1 H chemical shifts and 1 J ( 17 O, 1 H) spin-spin coupling on the density of every gas solvent were measured....
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2018-01, Vol.2 (35), p.22468-22476 |
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| creator | Makulski, W odzimierz Wilczek, Marcin Jackowski, Karol |
| description | Small amounts of water enriched in oxygen-17 were studied by
17
O and
1
H NMR in binary gaseous mixtures with Xe, Kr, CHF
3
and CH
3
F and CO
2
. The distinct linear dependences of
17
O and
1
H chemical shifts and
1
J
(
17
O,
1
H) spin-spin coupling on the density of every gas solvent were measured. After the extrapolation of experimental results to zero density the relevant parameters in the isolated H
2
17
O molecule were determined. The same procedure was applied for H
2
16
O when its proton chemical shift was analyzed but the secondary isotope effect in the
1
H shielding of H
2
17
O and H
2
16
O molecules was too small for detection. As shown, all the intermolecular effects in nuclear magnetic shielding are negative and these effects are more significant for
17
O nuclei than for protons. It is consistent with the appropriate gas-to-liquid shifts of water which also indicate deshielding effects for both the investigated nuclei. On the other hand, the
1
J
0
(
17
O,
1
H) coupling constant in H
2
17
O, which is completely free from intermolecular interactions, considerably differs from the
1
J
(
17
O,
1
H) experimental values obtained for water in liquid solutions. The present experimental data of the isolated H
2
17
O molecule are compared with selected results of shielding and spin-spin coupling calculations available from the literature and with the recent experimental data for a water molecule encapsulated in the C
60
fullerene. Additionally, on the basis of actual results the magnetic dipole moment of the
17
O nucleus is revalued for greater accuracy.
Small amounts of water were studied by
17
O and
1
H NMR in binary gaseous mixtures with Xe, Kr, CHF
3
and CH
3
F and CO
2
. |
| doi_str_mv | 10.1039/c8cp01748d |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_rsc_p</sourceid><recordid>TN_cdi_proquest_journals_2102739990</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2102739990</sourcerecordid><originalsourceid>FETCH-LOGICAL-g212f-a6b3c1579e7fc7f4d6025246c5d80b4b6dec7cc6e2b68b086b8eb9a5260838863</originalsourceid><addsrcrecordid>eNp90DtLxEAQB_BFFDxPG3thxcYmuo9kH40gh3rC6YFoHfYxkRx5uZtw-O1dOFGwsJmZ4sefmUHolJIrSri-dsoNhMpc-T00o7ngmSYq3_-ZpThERzFuCCG0oHyGbqhcY9N5TJf4-ekFxwHcGEyDBxNMCyOEiOsO17FvzAgeb1MNuO0bcFMD8RgdVKaJcPLd5-jt_u51scxW64fHxe0qe2eUVZkRljtaSA2ycrLKvSCsYLlwhVfE5lZ4cNI5AcwKZYkSVoHVpmCCKK6U4HN0ucsdQv8xQRzLto4OmsZ00E-xZESnwHQ5T_TiD930U-jSdiWjhEmutSZJne9UiK4cQt2a8Fn-fq8cfJXM2X-GfwHtt2ug</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2102739990</pqid></control><display><type>article</type><title>17O and 1H NMR spectral parameters in isolated water molecules</title><source>Royal Society Of Chemistry Journals</source><source>Alma/SFX Local Collection</source><creator>Makulski, W odzimierz ; Wilczek, Marcin ; Jackowski, Karol</creator><creatorcontrib>Makulski, W odzimierz ; Wilczek, Marcin ; Jackowski, Karol</creatorcontrib><description>Small amounts of water enriched in oxygen-17 were studied by
17
O and
1
H NMR in binary gaseous mixtures with Xe, Kr, CHF
3
and CH
3
F and CO
2
. The distinct linear dependences of
17
O and
1
H chemical shifts and
1
J
(
17
O,
1
H) spin-spin coupling on the density of every gas solvent were measured. After the extrapolation of experimental results to zero density the relevant parameters in the isolated H
2
17
O molecule were determined. The same procedure was applied for H
2
16
O when its proton chemical shift was analyzed but the secondary isotope effect in the
1
H shielding of H
2
17
O and H
2
16
O molecules was too small for detection. As shown, all the intermolecular effects in nuclear magnetic shielding are negative and these effects are more significant for
17
O nuclei than for protons. It is consistent with the appropriate gas-to-liquid shifts of water which also indicate deshielding effects for both the investigated nuclei. On the other hand, the
1
J
0
(
17
O,
1
H) coupling constant in H
2
17
O, which is completely free from intermolecular interactions, considerably differs from the
1
J
(
17
O,
1
H) experimental values obtained for water in liquid solutions. The present experimental data of the isolated H
2
17
O molecule are compared with selected results of shielding and spin-spin coupling calculations available from the literature and with the recent experimental data for a water molecule encapsulated in the C
60
fullerene. Additionally, on the basis of actual results the magnetic dipole moment of the
17
O nucleus is revalued for greater accuracy.
Small amounts of water were studied by
17
O and
1
H NMR in binary gaseous mixtures with Xe, Kr, CHF
3
and CH
3
F and CO
2
.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c8cp01748d</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Buckminsterfullerene ; Chemical equilibrium ; Coupling ; Coupling (molecular) ; Density ; Dipole moments ; Fullerenes ; Isotope effect ; Magnetic dipoles ; Magnetic shielding ; Mathematical analysis ; NMR ; Nuclear magnetic resonance ; Nuclei (nuclear physics) ; Organic chemistry ; Oxygen enrichment ; Parameters ; Water chemistry</subject><ispartof>Physical chemistry chemical physics : PCCP, 2018-01, Vol.2 (35), p.22468-22476</ispartof><rights>Copyright Royal Society of Chemistry 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Makulski, W odzimierz</creatorcontrib><creatorcontrib>Wilczek, Marcin</creatorcontrib><creatorcontrib>Jackowski, Karol</creatorcontrib><title>17O and 1H NMR spectral parameters in isolated water molecules</title><title>Physical chemistry chemical physics : PCCP</title><description>Small amounts of water enriched in oxygen-17 were studied by
17
O and
1
H NMR in binary gaseous mixtures with Xe, Kr, CHF
3
and CH
3
F and CO
2
. The distinct linear dependences of
17
O and
1
H chemical shifts and
1
J
(
17
O,
1
H) spin-spin coupling on the density of every gas solvent were measured. After the extrapolation of experimental results to zero density the relevant parameters in the isolated H
2
17
O molecule were determined. The same procedure was applied for H
2
16
O when its proton chemical shift was analyzed but the secondary isotope effect in the
1
H shielding of H
2
17
O and H
2
16
O molecules was too small for detection. As shown, all the intermolecular effects in nuclear magnetic shielding are negative and these effects are more significant for
17
O nuclei than for protons. It is consistent with the appropriate gas-to-liquid shifts of water which also indicate deshielding effects for both the investigated nuclei. On the other hand, the
1
J
0
(
17
O,
1
H) coupling constant in H
2
17
O, which is completely free from intermolecular interactions, considerably differs from the
1
J
(
17
O,
1
H) experimental values obtained for water in liquid solutions. The present experimental data of the isolated H
2
17
O molecule are compared with selected results of shielding and spin-spin coupling calculations available from the literature and with the recent experimental data for a water molecule encapsulated in the C
60
fullerene. Additionally, on the basis of actual results the magnetic dipole moment of the
17
O nucleus is revalued for greater accuracy.
Small amounts of water were studied by
17
O and
1
H NMR in binary gaseous mixtures with Xe, Kr, CHF
3
and CH
3
F and CO
2
.</description><subject>Buckminsterfullerene</subject><subject>Chemical equilibrium</subject><subject>Coupling</subject><subject>Coupling (molecular)</subject><subject>Density</subject><subject>Dipole moments</subject><subject>Fullerenes</subject><subject>Isotope effect</subject><subject>Magnetic dipoles</subject><subject>Magnetic shielding</subject><subject>Mathematical analysis</subject><subject>NMR</subject><subject>Nuclear magnetic resonance</subject><subject>Nuclei (nuclear physics)</subject><subject>Organic chemistry</subject><subject>Oxygen enrichment</subject><subject>Parameters</subject><subject>Water chemistry</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp90DtLxEAQB_BFFDxPG3thxcYmuo9kH40gh3rC6YFoHfYxkRx5uZtw-O1dOFGwsJmZ4sefmUHolJIrSri-dsoNhMpc-T00o7ngmSYq3_-ZpThERzFuCCG0oHyGbqhcY9N5TJf4-ekFxwHcGEyDBxNMCyOEiOsO17FvzAgeb1MNuO0bcFMD8RgdVKaJcPLd5-jt_u51scxW64fHxe0qe2eUVZkRljtaSA2ycrLKvSCsYLlwhVfE5lZ4cNI5AcwKZYkSVoHVpmCCKK6U4HN0ucsdQv8xQRzLto4OmsZ00E-xZESnwHQ5T_TiD930U-jSdiWjhEmutSZJne9UiK4cQt2a8Fn-fq8cfJXM2X-GfwHtt2ug</recordid><startdate>20180101</startdate><enddate>20180101</enddate><creator>Makulski, W odzimierz</creator><creator>Wilczek, Marcin</creator><creator>Jackowski, Karol</creator><general>Royal Society of Chemistry</general><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>20180101</creationdate><title>17O and 1H NMR spectral parameters in isolated water molecules</title><author>Makulski, W odzimierz ; Wilczek, Marcin ; Jackowski, Karol</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-g212f-a6b3c1579e7fc7f4d6025246c5d80b4b6dec7cc6e2b68b086b8eb9a5260838863</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Buckminsterfullerene</topic><topic>Chemical equilibrium</topic><topic>Coupling</topic><topic>Coupling (molecular)</topic><topic>Density</topic><topic>Dipole moments</topic><topic>Fullerenes</topic><topic>Isotope effect</topic><topic>Magnetic dipoles</topic><topic>Magnetic shielding</topic><topic>Mathematical analysis</topic><topic>NMR</topic><topic>Nuclear magnetic resonance</topic><topic>Nuclei (nuclear physics)</topic><topic>Organic chemistry</topic><topic>Oxygen enrichment</topic><topic>Parameters</topic><topic>Water chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Makulski, W odzimierz</creatorcontrib><creatorcontrib>Wilczek, Marcin</creatorcontrib><creatorcontrib>Jackowski, Karol</creatorcontrib><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Makulski, W odzimierz</au><au>Wilczek, Marcin</au><au>Jackowski, Karol</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>17O and 1H NMR spectral parameters in isolated water molecules</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><date>2018-01-01</date><risdate>2018</risdate><volume>2</volume><issue>35</issue><spage>22468</spage><epage>22476</epage><pages>22468-22476</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>Small amounts of water enriched in oxygen-17 were studied by
17
O and
1
H NMR in binary gaseous mixtures with Xe, Kr, CHF
3
and CH
3
F and CO
2
. The distinct linear dependences of
17
O and
1
H chemical shifts and
1
J
(
17
O,
1
H) spin-spin coupling on the density of every gas solvent were measured. After the extrapolation of experimental results to zero density the relevant parameters in the isolated H
2
17
O molecule were determined. The same procedure was applied for H
2
16
O when its proton chemical shift was analyzed but the secondary isotope effect in the
1
H shielding of H
2
17
O and H
2
16
O molecules was too small for detection. As shown, all the intermolecular effects in nuclear magnetic shielding are negative and these effects are more significant for
17
O nuclei than for protons. It is consistent with the appropriate gas-to-liquid shifts of water which also indicate deshielding effects for both the investigated nuclei. On the other hand, the
1
J
0
(
17
O,
1
H) coupling constant in H
2
17
O, which is completely free from intermolecular interactions, considerably differs from the
1
J
(
17
O,
1
H) experimental values obtained for water in liquid solutions. The present experimental data of the isolated H
2
17
O molecule are compared with selected results of shielding and spin-spin coupling calculations available from the literature and with the recent experimental data for a water molecule encapsulated in the C
60
fullerene. Additionally, on the basis of actual results the magnetic dipole moment of the
17
O nucleus is revalued for greater accuracy.
Small amounts of water were studied by
17
O and
1
H NMR in binary gaseous mixtures with Xe, Kr, CHF
3
and CH
3
F and CO
2
.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/c8cp01748d</doi><tpages>9</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2018-01, Vol.2 (35), p.22468-22476 |
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| language | eng |
| recordid | cdi_proquest_journals_2102739990 |
| source | Royal Society Of Chemistry Journals; Alma/SFX Local Collection |
| subjects | Buckminsterfullerene Chemical equilibrium Coupling Coupling (molecular) Density Dipole moments Fullerenes Isotope effect Magnetic dipoles Magnetic shielding Mathematical analysis NMR Nuclear magnetic resonance Nuclei (nuclear physics) Organic chemistry Oxygen enrichment Parameters Water chemistry |
| title | 17O and 1H NMR spectral parameters in isolated water molecules |
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