Conformational Analysis of (1,1′-Phenyl-1,1′-silacyclohex-1-yl)disiloxane. DFT and Low-Temperature 13C NMR Spectroscopy Study
The DFT and MP2 theoretical conformational analysis of the recently synthesized (1,1′-phenyl-1,1′-silacyclohex-1-yl)disiloxane has revealed the energetic preference of the Ph ax ,Ph ax conformer. The Ph ax ,Ph ax : Ph ax ,Ph eq : Ph eq ,Ph eq conformers ratio has been estimated as of 46.6: 33.1: 20....
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| Veröffentlicht in: | Russian journal of general chemistry 2019-04, Vol.89 (4), p.713-716 |
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| creator | Shainyan, B. A. Kleinpeter, E. Suslova, E. N. |
| description | The DFT and MP2 theoretical conformational analysis of the recently synthesized (1,1′-phenyl-1,1′-silacyclohex-1-yl)disiloxane has revealed the energetic preference of the Ph
ax
,Ph
ax
conformer. The Ph
ax
,Ph
ax
: Ph
ax
,Ph
eq
: Ph
eq
,Ph
eq
conformers ratio has been estimated as of 46.6: 33.1: 20.3 from the M062X/6-311G(d,p) free energy simulation, suggesting the possibility of detecting individual conformers experimentally, e.g., by low-temperature
1
H and
13
C NMR spectroscopy. However, only the presence of several conformers has been detected by means of
1
H NMR spectroscopy at 113 K; determination of the Δν (Hz) and Δ
G
#
(kcal/mol) parameters for the 6-membered ring interconversion has been impossible due to the signals broadening at low temperature, signal temperature shifts, and extremely low barrier of ring inversion at
T
c
< 113 K. |
| doi_str_mv | 10.1134/S1070363219040121 |
| format | Article |
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ax
,Ph
ax
conformer. The Ph
ax
,Ph
ax
: Ph
ax
,Ph
eq
: Ph
eq
,Ph
eq
conformers ratio has been estimated as of 46.6: 33.1: 20.3 from the M062X/6-311G(d,p) free energy simulation, suggesting the possibility of detecting individual conformers experimentally, e.g., by low-temperature
1
H and
13
C NMR spectroscopy. However, only the presence of several conformers has been detected by means of
1
H NMR spectroscopy at 113 K; determination of the Δν (Hz) and Δ
G
#
(kcal/mol) parameters for the 6-membered ring interconversion has been impossible due to the signals broadening at low temperature, signal temperature shifts, and extremely low barrier of ring inversion at
T
c
< 113 K.</description><identifier>ISSN: 1070-3632</identifier><identifier>EISSN: 1608-3350</identifier><identifier>DOI: 10.1134/S1070363219040121</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Chemistry ; Chemistry and Materials Science ; Chemistry/Food Science ; Conformational analysis ; Free energy ; Low temperature ; NMR spectroscopy ; Spectrum analysis</subject><ispartof>Russian journal of general chemistry, 2019-04, Vol.89 (4), p.713-716</ispartof><rights>Pleiades Publishing, Ltd. 2019</rights><rights>Copyright Springer Nature B.V. 2019</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c246t-8387ed067826eccd096d3f5bb3dbeec4b93d9baa8c729f3bb91d697cb19a295c3</citedby><cites>FETCH-LOGICAL-c246t-8387ed067826eccd096d3f5bb3dbeec4b93d9baa8c729f3bb91d697cb19a295c3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S1070363219040121$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S1070363219040121$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Shainyan, B. A.</creatorcontrib><creatorcontrib>Kleinpeter, E.</creatorcontrib><creatorcontrib>Suslova, E. N.</creatorcontrib><title>Conformational Analysis of (1,1′-Phenyl-1,1′-silacyclohex-1-yl)disiloxane. DFT and Low-Temperature 13C NMR Spectroscopy Study</title><title>Russian journal of general chemistry</title><addtitle>Russ J Gen Chem</addtitle><description>The DFT and MP2 theoretical conformational analysis of the recently synthesized (1,1′-phenyl-1,1′-silacyclohex-1-yl)disiloxane has revealed the energetic preference of the Ph
ax
,Ph
ax
conformer. The Ph
ax
,Ph
ax
: Ph
ax
,Ph
eq
: Ph
eq
,Ph
eq
conformers ratio has been estimated as of 46.6: 33.1: 20.3 from the M062X/6-311G(d,p) free energy simulation, suggesting the possibility of detecting individual conformers experimentally, e.g., by low-temperature
1
H and
13
C NMR spectroscopy. However, only the presence of several conformers has been detected by means of
1
H NMR spectroscopy at 113 K; determination of the Δν (Hz) and Δ
G
#
(kcal/mol) parameters for the 6-membered ring interconversion has been impossible due to the signals broadening at low temperature, signal temperature shifts, and extremely low barrier of ring inversion at
T
c
< 113 K.</description><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Chemistry/Food Science</subject><subject>Conformational analysis</subject><subject>Free energy</subject><subject>Low temperature</subject><subject>NMR spectroscopy</subject><subject>Spectrum analysis</subject><issn>1070-3632</issn><issn>1608-3350</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNp1UEtOwzAUtBBIlMIB2FliAxIufnabxEtUKCCVj2hZR47t0FRpHOxUNDu4EkfiJLhqJRaIzfvOjN4bhI6B9gB4_2ICNKY84gwE7VNgsIM6ENGEcD6gu6EOa7Le76MD7-eUAqUR66DPoa1y6xayKWwlS3wZQusLj22OT-Ecvj--yNPMVG1Jtp0vSqlaVdqZWREgbXmmizCzK1mZHr4aTbGsNB7bdzI1i9o42SydwcCH-OH-GU9qoxpnvbJ1iyfNUreHaC-XpTdH29xFL6Pr6fCWjB9v7oaXY6JYP2pIwpPYaBrFCYuMUpqKSPN8kGVcZ8aofia4FpmUiYqZyHmWCdCRiFUGQjIxULyLTja6tbNvS-ObdG6XLrzrU8Y4DbI85C6CDUqFI70zeVq7YiFdmwJN106nf5wOHLbh-ICtXo37Vf6f9AOr8IEj</recordid><startdate>20190401</startdate><enddate>20190401</enddate><creator>Shainyan, B. A.</creator><creator>Kleinpeter, E.</creator><creator>Suslova, E. N.</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20190401</creationdate><title>Conformational Analysis of (1,1′-Phenyl-1,1′-silacyclohex-1-yl)disiloxane. DFT and Low-Temperature 13C NMR Spectroscopy Study</title><author>Shainyan, B. A. ; Kleinpeter, E. ; Suslova, E. N.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c246t-8387ed067826eccd096d3f5bb3dbeec4b93d9baa8c729f3bb91d697cb19a295c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Chemistry/Food Science</topic><topic>Conformational analysis</topic><topic>Free energy</topic><topic>Low temperature</topic><topic>NMR spectroscopy</topic><topic>Spectrum analysis</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Shainyan, B. A.</creatorcontrib><creatorcontrib>Kleinpeter, E.</creatorcontrib><creatorcontrib>Suslova, E. N.</creatorcontrib><collection>CrossRef</collection><jtitle>Russian journal of general chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Shainyan, B. A.</au><au>Kleinpeter, E.</au><au>Suslova, E. N.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Conformational Analysis of (1,1′-Phenyl-1,1′-silacyclohex-1-yl)disiloxane. DFT and Low-Temperature 13C NMR Spectroscopy Study</atitle><jtitle>Russian journal of general chemistry</jtitle><stitle>Russ J Gen Chem</stitle><date>2019-04-01</date><risdate>2019</risdate><volume>89</volume><issue>4</issue><spage>713</spage><epage>716</epage><pages>713-716</pages><issn>1070-3632</issn><eissn>1608-3350</eissn><abstract>The DFT and MP2 theoretical conformational analysis of the recently synthesized (1,1′-phenyl-1,1′-silacyclohex-1-yl)disiloxane has revealed the energetic preference of the Ph
ax
,Ph
ax
conformer. The Ph
ax
,Ph
ax
: Ph
ax
,Ph
eq
: Ph
eq
,Ph
eq
conformers ratio has been estimated as of 46.6: 33.1: 20.3 from the M062X/6-311G(d,p) free energy simulation, suggesting the possibility of detecting individual conformers experimentally, e.g., by low-temperature
1
H and
13
C NMR spectroscopy. However, only the presence of several conformers has been detected by means of
1
H NMR spectroscopy at 113 K; determination of the Δν (Hz) and Δ
G
#
(kcal/mol) parameters for the 6-membered ring interconversion has been impossible due to the signals broadening at low temperature, signal temperature shifts, and extremely low barrier of ring inversion at
T
c
< 113 K.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S1070363219040121</doi><tpages>4</tpages></addata></record> |
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| language | eng |
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| source | SpringerLink_现刊 |
| subjects | Chemistry Chemistry and Materials Science Chemistry/Food Science Conformational analysis Free energy Low temperature NMR spectroscopy Spectrum analysis |
| title | Conformational Analysis of (1,1′-Phenyl-1,1′-silacyclohex-1-yl)disiloxane. DFT and Low-Temperature 13C NMR Spectroscopy Study |
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