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Matrix Photochemistry at Low Temperatures and Spectroscopic Properties of gamma-Butyrothiolactone
Dugarte, Nahir Y.1; Erben, Mauricio F.1; Romano, Rosana M.1; Ge, Mao-Fa2; Li, Yao2; Della Vedova, Carlos O.1,3
2010-09-09
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume114Issue:35Pages:9462-9470
AbstractThe five-membered heterocyclic gamma-butyrothiolactone was isolated in a low-temperature, inert Ar matrix, and the UV-visible (200 <= lambda <= 800 nm)-induced photochemistry was studied. On the basis of the IR spectra, the formation of ethylketene (CH(3)CH(2)CH=C=O) was identified as the main channel of photodecomposition. The valence electronic structure was investigated by He(I) photoelectron spectroscopy assisted by quantum chemical calculations at the outer valence Green's function/6-311++G(d,p) level of theory. The first three bands at 9.54, 9.69, and 11.89 eV are assigned to the n(S), n(O), and pi(C=O) orbitals, respectively, denoting the importance of the -SC(O)- group in the outermost electronic properties. The conventional ring strain energy was determined to be 3.8 kcal mol(-1) at the G2MP2 level of calculation within the hyperhomodesmotic model.
DOI10.1021/jp105767y
Indexed BySCI
Language英语
WOS IDWOS:000281404400007
PublisherAMER CHEMICAL SOC
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/69434
Collection中国科学院化学研究所
Corresponding AuthorErben, Mauricio F.
Affiliation1.Univ Nacl La Plata, CEQUINOR, CONICET, CCT La Plata,Dept Quim,Fac Ciencias Exactas, RA-1900 La Plata, Argentina
2.Chinese Acad Sci, State Key Lab Struct Chem Unstable & Stable Speci, Inst Chem, Beijing 100080, Peoples R China
3.Univ Nacl La Plata, LaSeISiC, CIC, CONICET,Dept Quim,Fac Ciencias Exactas, Gonnet, Argentina
Recommended Citation
GB/T 7714
Dugarte, Nahir Y.,Erben, Mauricio F.,Romano, Rosana M.,et al. Matrix Photochemistry at Low Temperatures and Spectroscopic Properties of gamma-Butyrothiolactone[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2010,114(35):9462-9470.
APA Dugarte, Nahir Y.,Erben, Mauricio F.,Romano, Rosana M.,Ge, Mao-Fa,Li, Yao,&Della Vedova, Carlos O..(2010).Matrix Photochemistry at Low Temperatures and Spectroscopic Properties of gamma-Butyrothiolactone.JOURNAL OF PHYSICAL CHEMISTRY A,114(35),9462-9470.
MLA Dugarte, Nahir Y.,et al."Matrix Photochemistry at Low Temperatures and Spectroscopic Properties of gamma-Butyrothiolactone".JOURNAL OF PHYSICAL CHEMISTRY A 114.35(2010):9462-9470.
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