Erika Johnson, J. Alonso, S. Mata, L. Kolesniková, I. Léon, S. Shipman
{"title":"2-氰乙酸的Cp-ftmw光谱","authors":"Erika Johnson, J. Alonso, S. Mata, L. Kolesniková, I. Léon, S. Shipman","doi":"10.15278/isms.2018.rk02","DOIUrl":null,"url":null,"abstract":"2-Cyanoacetic acid (m.p. 67-73 ◦C), a molecule with astrochemical significance and structural similarities to glycinea has been transferred into the gas phase by heating and supersonic expansion. Possible conformational relaxation paths were explored by using different buffer gases such as neon, argon, and helium. Rotational constants were found using chirped-pulse Fourier transform microwave spectroscopy (CP-FTMW). 2-Cyanoacetic acid possesses one 14N nucleus with a nuclear quadrupole moment, giving rise to a complex hyperfine structure. To assist with spectral fitting, Autofitb was used. One stable conformer of the monomer and its complex with a water molecule have been identified on the basis of the experimental rotational constants in conjunction with DFT and ab initio predictions.","PeriodicalId":20670,"journal":{"name":"Proceedings of the 73rd International Symposium on Molecular Spectroscopy","volume":"15 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2018-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"CP-FTMW SPECTROSCOPY OF 2-CYANOACETIC ACID\",\"authors\":\"Erika Johnson, J. Alonso, S. Mata, L. Kolesniková, I. Léon, S. Shipman\",\"doi\":\"10.15278/isms.2018.rk02\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"2-Cyanoacetic acid (m.p. 67-73 ◦C), a molecule with astrochemical significance and structural similarities to glycinea has been transferred into the gas phase by heating and supersonic expansion. Possible conformational relaxation paths were explored by using different buffer gases such as neon, argon, and helium. Rotational constants were found using chirped-pulse Fourier transform microwave spectroscopy (CP-FTMW). 2-Cyanoacetic acid possesses one 14N nucleus with a nuclear quadrupole moment, giving rise to a complex hyperfine structure. To assist with spectral fitting, Autofitb was used. One stable conformer of the monomer and its complex with a water molecule have been identified on the basis of the experimental rotational constants in conjunction with DFT and ab initio predictions.\",\"PeriodicalId\":20670,\"journal\":{\"name\":\"Proceedings of the 73rd International Symposium on Molecular Spectroscopy\",\"volume\":\"15 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2018-06-21\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Proceedings of the 73rd International Symposium on Molecular Spectroscopy\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.15278/isms.2018.rk02\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Proceedings of the 73rd International Symposium on Molecular Spectroscopy","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.15278/isms.2018.rk02","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
2-Cyanoacetic acid (m.p. 67-73 ◦C), a molecule with astrochemical significance and structural similarities to glycinea has been transferred into the gas phase by heating and supersonic expansion. Possible conformational relaxation paths were explored by using different buffer gases such as neon, argon, and helium. Rotational constants were found using chirped-pulse Fourier transform microwave spectroscopy (CP-FTMW). 2-Cyanoacetic acid possesses one 14N nucleus with a nuclear quadrupole moment, giving rise to a complex hyperfine structure. To assist with spectral fitting, Autofitb was used. One stable conformer of the monomer and its complex with a water molecule have been identified on the basis of the experimental rotational constants in conjunction with DFT and ab initio predictions.
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