14 N Nuclear quadrupole coupling and methyl internal rotation in the microwave spectrum of 2-methylpyrrole

Using two molecular jet Fourier transform microwave spectrometers, the rotational spectrum of 2methylpyrrole was recorded in the frequency range from 2 to 40 GHz. From the torsional splittings due to the internal rotation of the methyl group a barrier height of 279.7183(26) cm −1 was deduced. Becaus...

Full description

Saved in:
Bibliographic Details
Published in:Molecular physics 2020-06, Vol.118 (11), p.1668572
Main Authors: Nguyen, Thuy, Dindic, Christina, Stahl, Wolfgang, Nguyen, Ha Vinh Lam, Kleiner, Isabelle
Format: Article
Language:English
Subjects:
Chemical Sciences
or physical chemistry
Theoretical and
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-c1321-fce10d45541d2b0622e1268f6391e65debd59142c803ac459d329422f85e02913
cites cdi_FETCH-LOGICAL-c1321-fce10d45541d2b0622e1268f6391e65debd59142c803ac459d329422f85e02913
container_end_page
container_issue 11
container_start_page 1668572
container_title Molecular physics
container_volume 118
creator Nguyen, Thuy
Dindic, Christina
Stahl, Wolfgang
Nguyen, Ha Vinh Lam
Kleiner, Isabelle
description Using two molecular jet Fourier transform microwave spectrometers, the rotational spectrum of 2methylpyrrole was recorded in the frequency range from 2 to 40 GHz. From the torsional splittings due to the internal rotation of the methyl group a barrier height of 279.7183(26) cm −1 was deduced. Because of the 14 N nucleus, all lines show a quadrupole hyperfine structure. The microwave spectra were analyzed using the XIAM and BELGI-Cs-hyperfine codes. The XIAM code enabled us to reproduce the whole data set with a root-mean-square deviation of 5.6 kHz while the BELGI-Cshyperfine code could provide a better root-mean-square almost by a factor of 2 compared to that of XIAM. The experimental results were complemented by quantum chemical calculations. The values of the methyl torsional barrier and the 14 N nuclear quadrupole coupling constants are discussed and compared with other methyl substituted pyrroles as well as other aromatic five-membered rings.
doi_str_mv 10.1080/00268976.2019.1668572
format article
fullrecord <record><control><sourceid>hal_cross</sourceid><recordid>TN_cdi_hal_primary_oai_HAL_hal_03360589v1</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>oai_HAL_hal_03360589v1</sourcerecordid><originalsourceid>FETCH-LOGICAL-c1321-fce10d45541d2b0622e1268f6391e65debd59142c803ac459d329422f85e02913</originalsourceid><addsrcrecordid>eNo9kE1Lw0AQhhdRsFZ_grBXD6kzs9lt9liK2kKpFz0v283GpuTLTVLpvzeh1dPA8LwvMw9jjwgzhASeAUgleq5mBKhnqFQi53TFJigURQIouWaTkYlG6Jbdte0BABQgTNgBY77l294V3gb-3ds09E1deO7qviny6ovbKuWl7_angudV50NlCx7qznZ5XQ0b3u09L3MX6h979LxtvOtCX_I64xSdc80phKHynt1ktmj9w2VO2efry8dyFW3e39bLxSZyKAijzHmENJYyxpR2oIg8Dv9lSmj0SqZ-l0qNMbkEhHWx1KkgHRNlifRAGsWUPZ1797YwTchLG06mtrlZLTZm3IEQCmSijyMrz-xwf9sGn_0HEMwo1_zJNaNcc5ErfgGwJGwt</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>14 N Nuclear quadrupole coupling and methyl internal rotation in the microwave spectrum of 2-methylpyrrole</title><source>Taylor and Francis Science and Technology Collection</source><creator>Nguyen, Thuy ; Dindic, Christina ; Stahl, Wolfgang ; Nguyen, Ha Vinh Lam ; Kleiner, Isabelle</creator><creatorcontrib>Nguyen, Thuy ; Dindic, Christina ; Stahl, Wolfgang ; Nguyen, Ha Vinh Lam ; Kleiner, Isabelle</creatorcontrib><description>Using two molecular jet Fourier transform microwave spectrometers, the rotational spectrum of 2methylpyrrole was recorded in the frequency range from 2 to 40 GHz. From the torsional splittings due to the internal rotation of the methyl group a barrier height of 279.7183(26) cm −1 was deduced. Because of the 14 N nucleus, all lines show a quadrupole hyperfine structure. The microwave spectra were analyzed using the XIAM and BELGI-Cs-hyperfine codes. The XIAM code enabled us to reproduce the whole data set with a root-mean-square deviation of 5.6 kHz while the BELGI-Cshyperfine code could provide a better root-mean-square almost by a factor of 2 compared to that of XIAM. The experimental results were complemented by quantum chemical calculations. The values of the methyl torsional barrier and the 14 N nuclear quadrupole coupling constants are discussed and compared with other methyl substituted pyrroles as well as other aromatic five-membered rings.</description><identifier>ISSN: 0026-8976</identifier><identifier>EISSN: 1362-3028</identifier><identifier>DOI: 10.1080/00268976.2019.1668572</identifier><language>eng</language><publisher>Taylor &amp; Francis</publisher><subject>Chemical Sciences ; or physical chemistry ; Theoretical and</subject><ispartof>Molecular physics, 2020-06, Vol.118 (11), p.1668572</ispartof><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-c1321-fce10d45541d2b0622e1268f6391e65debd59142c803ac459d329422f85e02913</citedby><cites>FETCH-LOGICAL-c1321-fce10d45541d2b0622e1268f6391e65debd59142c803ac459d329422f85e02913</cites><orcidid>0000-0002-5493-8905 ; 0000-0002-0412-337X ; 0000-0002-8715-9764</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,776,780,881,27903,27904</link.rule.ids><backlink>$$Uhttps://hal.science/hal-03360589$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Nguyen, Thuy</creatorcontrib><creatorcontrib>Dindic, Christina</creatorcontrib><creatorcontrib>Stahl, Wolfgang</creatorcontrib><creatorcontrib>Nguyen, Ha Vinh Lam</creatorcontrib><creatorcontrib>Kleiner, Isabelle</creatorcontrib><title>14 N Nuclear quadrupole coupling and methyl internal rotation in the microwave spectrum of 2-methylpyrrole</title><title>Molecular physics</title><description>Using two molecular jet Fourier transform microwave spectrometers, the rotational spectrum of 2methylpyrrole was recorded in the frequency range from 2 to 40 GHz. From the torsional splittings due to the internal rotation of the methyl group a barrier height of 279.7183(26) cm −1 was deduced. Because of the 14 N nucleus, all lines show a quadrupole hyperfine structure. The microwave spectra were analyzed using the XIAM and BELGI-Cs-hyperfine codes. The XIAM code enabled us to reproduce the whole data set with a root-mean-square deviation of 5.6 kHz while the BELGI-Cshyperfine code could provide a better root-mean-square almost by a factor of 2 compared to that of XIAM. The experimental results were complemented by quantum chemical calculations. The values of the methyl torsional barrier and the 14 N nuclear quadrupole coupling constants are discussed and compared with other methyl substituted pyrroles as well as other aromatic five-membered rings.</description><subject>Chemical Sciences</subject><subject>or physical chemistry</subject><subject>Theoretical and</subject><issn>0026-8976</issn><issn>1362-3028</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNo9kE1Lw0AQhhdRsFZ_grBXD6kzs9lt9liK2kKpFz0v283GpuTLTVLpvzeh1dPA8LwvMw9jjwgzhASeAUgleq5mBKhnqFQi53TFJigURQIouWaTkYlG6Jbdte0BABQgTNgBY77l294V3gb-3ds09E1deO7qviny6ovbKuWl7_angudV50NlCx7qznZ5XQ0b3u09L3MX6h979LxtvOtCX_I64xSdc80phKHynt1ktmj9w2VO2efry8dyFW3e39bLxSZyKAijzHmENJYyxpR2oIg8Dv9lSmj0SqZ-l0qNMbkEhHWx1KkgHRNlifRAGsWUPZ1797YwTchLG06mtrlZLTZm3IEQCmSijyMrz-xwf9sGn_0HEMwo1_zJNaNcc5ErfgGwJGwt</recordid><startdate>20200602</startdate><enddate>20200602</enddate><creator>Nguyen, Thuy</creator><creator>Dindic, Christina</creator><creator>Stahl, Wolfgang</creator><creator>Nguyen, Ha Vinh Lam</creator><creator>Kleiner, Isabelle</creator><general>Taylor &amp; Francis</general><scope>AAYXX</scope><scope>CITATION</scope><scope>1XC</scope><scope>VOOES</scope><orcidid>https://orcid.org/0000-0002-5493-8905</orcidid><orcidid>https://orcid.org/0000-0002-0412-337X</orcidid><orcidid>https://orcid.org/0000-0002-8715-9764</orcidid></search><sort><creationdate>20200602</creationdate><title>14 N Nuclear quadrupole coupling and methyl internal rotation in the microwave spectrum of 2-methylpyrrole</title><author>Nguyen, Thuy ; Dindic, Christina ; Stahl, Wolfgang ; Nguyen, Ha Vinh Lam ; Kleiner, Isabelle</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c1321-fce10d45541d2b0622e1268f6391e65debd59142c803ac459d329422f85e02913</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Chemical Sciences</topic><topic>or physical chemistry</topic><topic>Theoretical and</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Nguyen, Thuy</creatorcontrib><creatorcontrib>Dindic, Christina</creatorcontrib><creatorcontrib>Stahl, Wolfgang</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>Molecular physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Nguyen, Thuy</au><au>Dindic, Christina</au><au>Stahl, Wolfgang</au><au>Nguyen, Ha Vinh Lam</au><au>Kleiner, Isabelle</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>14 N Nuclear quadrupole coupling and methyl internal rotation in the microwave spectrum of 2-methylpyrrole</atitle><jtitle>Molecular physics</jtitle><date>2020-06-02</date><risdate>2020</risdate><volume>118</volume><issue>11</issue><spage>1668572</spage><pages>1668572-</pages><issn>0026-8976</issn><eissn>1362-3028</eissn><abstract>Using two molecular jet Fourier transform microwave spectrometers, the rotational spectrum of 2methylpyrrole was recorded in the frequency range from 2 to 40 GHz. From the torsional splittings due to the internal rotation of the methyl group a barrier height of 279.7183(26) cm −1 was deduced. Because of the 14 N nucleus, all lines show a quadrupole hyperfine structure. The microwave spectra were analyzed using the XIAM and BELGI-Cs-hyperfine codes. The XIAM code enabled us to reproduce the whole data set with a root-mean-square deviation of 5.6 kHz while the BELGI-Cshyperfine code could provide a better root-mean-square almost by a factor of 2 compared to that of XIAM. The experimental results were complemented by quantum chemical calculations. The values of the methyl torsional barrier and the 14 N nuclear quadrupole coupling constants are discussed and compared with other methyl substituted pyrroles as well as other aromatic five-membered rings.</abstract><pub>Taylor &amp; Francis</pub><doi>10.1080/00268976.2019.1668572</doi><orcidid>https://orcid.org/0000-0002-5493-8905</orcidid><orcidid>https://orcid.org/0000-0002-0412-337X</orcidid><orcidid>https://orcid.org/0000-0002-8715-9764</orcidid><oa>free_for_read</oa></addata></record>
fulltext fulltext
identifier ISSN: 0026-8976
ispartof Molecular physics, 2020-06, Vol.118 (11), p.1668572
issn 0026-8976
1362-3028
language eng
recordid cdi_hal_primary_oai_HAL_hal_03360589v1
source Taylor and Francis Science and Technology Collection
subjects Chemical Sciences
or physical chemistry
Theoretical and
title 14 N Nuclear quadrupole coupling and methyl internal rotation in the microwave spectrum of 2-methylpyrrole
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-24T23%3A38%3A42IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-hal_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=14%20N%20Nuclear%20quadrupole%20coupling%20and%20methyl%20internal%20rotation%20in%20the%20microwave%20spectrum%20of%202-methylpyrrole&rft.jtitle=Molecular%20physics&rft.au=Nguyen,%20Thuy&rft.date=2020-06-02&rft.volume=118&rft.issue=11&rft.spage=1668572&rft.pages=1668572-&rft.issn=0026-8976&rft.eissn=1362-3028&rft_id=info:doi/10.1080/00268976.2019.1668572&rft_dat=%3Chal_cross%3Eoai_HAL_hal_03360589v1%3C/hal_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c1321-fce10d45541d2b0622e1268f6391e65debd59142c803ac459d329422f85e02913%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true