Structure and internal dynamics of n-propyl acetate studied by microwave spectroscopy and quantum chemistry
[Display omitted] •The lowest energy conformer of n-propyl acetate has C1 symmetry.•The rotational spectrum shows the features of a methyl group internal rotation.•Rotorsional spectrum was fitted with the programs XIAM and BELGI-C1.•The calculated structure was validated by microwave spectroscopy. T...
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| Veröffentlicht in: | Chemical physics letters 2016-10, Vol.663, p.145-149 |
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| creator | Sutikdja, Lilian W. Stahl, Wolfgang Sironneau, Vincent Nguyen, Ha Vinh Lam Kleiner, Isabelle |
| description | [Display omitted]
•The lowest energy conformer of n-propyl acetate has C1 symmetry.•The rotational spectrum shows the features of a methyl group internal rotation.•Rotorsional spectrum was fitted with the programs XIAM and BELGI-C1.•The calculated structure was validated by microwave spectroscopy.
The gas phase structure of n-propyl acetate was determined using molecular beam Fourier transform microwave spectroscopy from 2 to 40GHzsupplemented by quantum chemical calculations. The experimental spectrum revealed only one conformer with trans configuration and C1 symmetry. Torsional splittings occurred for each rotational transition due to the internal rotation of the acetyl methyl group with a barrier height of approximately 100cm−1. The XIAM and BELGI-C1 codes were applied to reproduce the spectrum within the measurement accuracy. This investigation on n-propyl acetate has accomplished our studies on saturated linear aliphatic acetates CH3COOCnH2n+1 (n=1–6). |
| doi_str_mv | 10.1016/j.cplett.2016.09.062 |
| format | Article |
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•The lowest energy conformer of n-propyl acetate has C1 symmetry.•The rotational spectrum shows the features of a methyl group internal rotation.•Rotorsional spectrum was fitted with the programs XIAM and BELGI-C1.•The calculated structure was validated by microwave spectroscopy.
The gas phase structure of n-propyl acetate was determined using molecular beam Fourier transform microwave spectroscopy from 2 to 40GHzsupplemented by quantum chemical calculations. The experimental spectrum revealed only one conformer with trans configuration and C1 symmetry. Torsional splittings occurred for each rotational transition due to the internal rotation of the acetyl methyl group with a barrier height of approximately 100cm−1. The XIAM and BELGI-C1 codes were applied to reproduce the spectrum within the measurement accuracy. This investigation on n-propyl acetate has accomplished our studies on saturated linear aliphatic acetates CH3COOCnH2n+1 (n=1–6).</description><identifier>ISSN: 0009-2614</identifier><identifier>EISSN: 1873-4448</identifier><identifier>DOI: 10.1016/j.cplett.2016.09.062</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Ab initio calculations ; Chemical Sciences ; Conformational landscape ; Internal rotation ; Large amplitude motion ; or physical chemistry ; Rotational spectroscopy ; Theoretical and</subject><ispartof>Chemical physics letters, 2016-10, Vol.663, p.145-149</ispartof><rights>2016 Elsevier B.V.</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c386t-69e7a67733a366d385b50f4d25dc2803805518ad6046ab125b7e7e6b717903a73</citedby><cites>FETCH-LOGICAL-c386t-69e7a67733a366d385b50f4d25dc2803805518ad6046ab125b7e7e6b717903a73</cites><orcidid>0000-0002-0412-337X ; 0000-0002-5493-8905 ; 0000-0002-8715-9764</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0009261416307369$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>230,314,776,780,881,3537,27901,27902,65534</link.rule.ids><backlink>$$Uhttps://hal.science/hal-03183105$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Sutikdja, Lilian W.</creatorcontrib><creatorcontrib>Stahl, Wolfgang</creatorcontrib><creatorcontrib>Sironneau, Vincent</creatorcontrib><creatorcontrib>Nguyen, Ha Vinh Lam</creatorcontrib><creatorcontrib>Kleiner, Isabelle</creatorcontrib><title>Structure and internal dynamics of n-propyl acetate studied by microwave spectroscopy and quantum chemistry</title><title>Chemical physics letters</title><description>[Display omitted]
•The lowest energy conformer of n-propyl acetate has C1 symmetry.•The rotational spectrum shows the features of a methyl group internal rotation.•Rotorsional spectrum was fitted with the programs XIAM and BELGI-C1.•The calculated structure was validated by microwave spectroscopy.
The gas phase structure of n-propyl acetate was determined using molecular beam Fourier transform microwave spectroscopy from 2 to 40GHzsupplemented by quantum chemical calculations. The experimental spectrum revealed only one conformer with trans configuration and C1 symmetry. Torsional splittings occurred for each rotational transition due to the internal rotation of the acetyl methyl group with a barrier height of approximately 100cm−1. The XIAM and BELGI-C1 codes were applied to reproduce the spectrum within the measurement accuracy. This investigation on n-propyl acetate has accomplished our studies on saturated linear aliphatic acetates CH3COOCnH2n+1 (n=1–6).</description><subject>Ab initio calculations</subject><subject>Chemical Sciences</subject><subject>Conformational landscape</subject><subject>Internal rotation</subject><subject>Large amplitude motion</subject><subject>or physical chemistry</subject><subject>Rotational spectroscopy</subject><subject>Theoretical and</subject><issn>0009-2614</issn><issn>1873-4448</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNp9kE9LxDAUxIMouK5-Aw-5emhNmjZpL8Ky-A8WPKjnkCavbNZuW5N0pd_erBWPnh7zmBmYH0LXlKSUUH67S_XQQghpFlVKqpTw7AQtaClYkud5eYoWhJAqyTjNz9GF97soKSvoAn28BjfqMDrAqjPYdgFcp1pspk7trfa4b3CXDK4fphYrDUEFwD6MxoLB9YSjx_Vf6hCfA-jgeq-j9afrc1RdGPdYb2FvfXDTJTprVOvh6vcu0fvD_dv6Kdm8PD6vV5tEs5KHhFcgFBeCMcU4N6ws6oI0uckKo7OSsJIUBS2V4STnqqZZUQsQwGtBRUWYEmyJbuberWrl4OxeuUn2ysqn1UYef4TRklFSHGj05rM3zvDeQfMXoEQe4cqdnOHKI1xJKhnhxtjdHIO442DBSa8tdBqMdRGDNL39v-AbWR6F4Q</recordid><startdate>20161016</startdate><enddate>20161016</enddate><creator>Sutikdja, Lilian W.</creator><creator>Stahl, Wolfgang</creator><creator>Sironneau, Vincent</creator><creator>Nguyen, Ha Vinh Lam</creator><creator>Kleiner, Isabelle</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>AAYXX</scope><scope>CITATION</scope><scope>1XC</scope><scope>VOOES</scope><orcidid>https://orcid.org/0000-0002-0412-337X</orcidid><orcidid>https://orcid.org/0000-0002-5493-8905</orcidid><orcidid>https://orcid.org/0000-0002-8715-9764</orcidid></search><sort><creationdate>20161016</creationdate><title>Structure and internal dynamics of n-propyl acetate studied by microwave spectroscopy and quantum chemistry</title><author>Sutikdja, Lilian W. ; Stahl, Wolfgang ; Sironneau, Vincent ; Nguyen, Ha Vinh Lam ; Kleiner, Isabelle</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c386t-69e7a67733a366d385b50f4d25dc2803805518ad6046ab125b7e7e6b717903a73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Ab initio calculations</topic><topic>Chemical Sciences</topic><topic>Conformational landscape</topic><topic>Internal rotation</topic><topic>Large amplitude motion</topic><topic>or physical chemistry</topic><topic>Rotational spectroscopy</topic><topic>Theoretical and</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Sutikdja, Lilian W.</creatorcontrib><creatorcontrib>Stahl, Wolfgang</creatorcontrib><creatorcontrib>Sironneau, Vincent</creatorcontrib><creatorcontrib>Nguyen, Ha Vinh Lam</creatorcontrib><creatorcontrib>Kleiner, Isabelle</creatorcontrib><collection>CrossRef</collection><collection>Hyper Article en Ligne (HAL)</collection><collection>Hyper Article en Ligne (HAL) (Open Access)</collection><jtitle>Chemical physics letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Sutikdja, Lilian W.</au><au>Stahl, Wolfgang</au><au>Sironneau, Vincent</au><au>Nguyen, Ha Vinh Lam</au><au>Kleiner, Isabelle</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structure and internal dynamics of n-propyl acetate studied by microwave spectroscopy and quantum chemistry</atitle><jtitle>Chemical physics letters</jtitle><date>2016-10-16</date><risdate>2016</risdate><volume>663</volume><spage>145</spage><epage>149</epage><pages>145-149</pages><issn>0009-2614</issn><eissn>1873-4448</eissn><abstract>[Display omitted]
•The lowest energy conformer of n-propyl acetate has C1 symmetry.•The rotational spectrum shows the features of a methyl group internal rotation.•Rotorsional spectrum was fitted with the programs XIAM and BELGI-C1.•The calculated structure was validated by microwave spectroscopy.
The gas phase structure of n-propyl acetate was determined using molecular beam Fourier transform microwave spectroscopy from 2 to 40GHzsupplemented by quantum chemical calculations. The experimental spectrum revealed only one conformer with trans configuration and C1 symmetry. Torsional splittings occurred for each rotational transition due to the internal rotation of the acetyl methyl group with a barrier height of approximately 100cm−1. The XIAM and BELGI-C1 codes were applied to reproduce the spectrum within the measurement accuracy. This investigation on n-propyl acetate has accomplished our studies on saturated linear aliphatic acetates CH3COOCnH2n+1 (n=1–6).</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.cplett.2016.09.062</doi><tpages>5</tpages><orcidid>https://orcid.org/0000-0002-0412-337X</orcidid><orcidid>https://orcid.org/0000-0002-5493-8905</orcidid><orcidid>https://orcid.org/0000-0002-8715-9764</orcidid><oa>free_for_read</oa></addata></record> |
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| subjects | Ab initio calculations Chemical Sciences Conformational landscape Internal rotation Large amplitude motion or physical chemistry Rotational spectroscopy Theoretical and |
| title | Structure and internal dynamics of n-propyl acetate studied by microwave spectroscopy and quantum chemistry |
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