Molecular and Electronic Structure of delta-Valerothiolactone
Dugarte, Nahir Y.1; Erben, Mauricio F.1; Boese, Roland2; Ge, Mao-Fa3; Yao, Li3; Della Vedova, Carlos O.1,4
AbstractThe crystal structure of the six-member heterocyclic delta-valerothiolactone (1-thiocycloalkan-2-one) compound has been determined by X-ray diffraction at low temperature revealing that its skeleton adopts a half-chain conformation The conformation around the thioester group is almost planar with an anti orientation of the C=O double bond with respect the S-C single bond [C(2)-S(1)-C(6)-O(1) = 176 26(8)degrees The skeletal parameters especially valence angles [angle C5-C6-S = 121 19(6)degrees angle O=C6-C5 = 122 25(8)degrees angle C6-S-C2 = 106 80(4)], differ from those typically found in acyclic thioester compounds symptomatic of the presence of strain effects The conventional ring strain energy was determined to be 7 5 kcal/mol at the MP2/6-311++G(d p) level of calculation within the hyperhomodesmotic model approximation Moreover the valence electronic structure was investigated by lid photoelectron spectroscopy assisted by quantum chemical calculations at the OVGF/6-311++G(d,p) level of theory The first three bands at 9 35 9 50 and 11 53 eV denote ionizations related with the n(s) no and pi(c=o) orbitals respectively demonstrating the importance of the -SC(O)- group in the outermost electronic properties
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WOS IDWOS:000284454800022
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Document Type期刊论文
Corresponding AuthorDella Vedova, Carlos O.
Affiliation1.Univ Nacl La Plata, CEQUINOR UNLP CONICET CCT La Plata, Dept Quim, Fac Ciencias Exactas, RA-1900 La Plata, Argentina
2.Univ Duisburg Essen, Inst Anorgan Chem, D-45117 Essen, Germany
3.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
4.Univ Nacl La Plata, LaScISiC CIC UNLP CONICET, Dept Quim, Fac Ciencias Exactas, Gonnet, Argentina
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Dugarte, Nahir Y.,Erben, Mauricio F.,Boese, Roland,et al. Molecular and Electronic Structure of delta-Valerothiolactone[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2010,114(47):12540-12547.
APA Dugarte, Nahir Y.,Erben, Mauricio F.,Boese, Roland,Ge, Mao-Fa,Yao, Li,&Della Vedova, Carlos O..(2010).Molecular and Electronic Structure of delta-Valerothiolactone.JOURNAL OF PHYSICAL CHEMISTRY A,114(47),12540-12547.
MLA Dugarte, Nahir Y.,et al."Molecular and Electronic Structure of delta-Valerothiolactone".JOURNAL OF PHYSICAL CHEMISTRY A 114.47(2010):12540-12547.
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