Theoretical studies on structures, 13C NMR chemical shifts, aromaticity, and chemical reactivity of finite-length open-ended armchair single-walled carbon ... The geometries, chemical shifts, aromaticity, and reactivity of finite-length open-ended armchair single-walled carbon nanotubes (SWCNTs) ...
Nieto, C. Sanchez, C-13 NMR chemical- shifts-a single rule to determine the conformation of calix[4] arenesi, J. Org. Chem. 56 (1991) 3372-3376.NMRchemical shifts.A single rule to determine the confor-mation of calix[4]arenes. Jaime C,Mendoza J D,Prados P,et al. Journal of ...
A regular convergence of selected CC bond lengths, RBM frequency and carbon chemical shifts upon increasing the size of the systems was observed and fitted toward very large systems with two-parameter mathematical formula. The observed values of selected structural, Raman and 13C NMR chemical shifts...
A regular convergence of selected structural, NMR, and Raman parameters with the molecular system size increase was observed, and a simple two-parameter mathematical formula enabled their estimation in infinity. The predicted 13C NMR chemical shifts of carbon atoms close to the substituted rim of ...
The 13 C NMR shifts of the E / Z mixtures of twelve, mainly ortho substituted, methyl N -methylthio-benzimidates have been completely assigned. The angles of twist about the aryl-imino-carbon bond were determined by means of the C-1 aryl shifts. Depending on the bulk of the ortho subst...
The 13 C NMR chemical shifts for 1,3-dithiolane and 13 methyl substituted derivatives are reported. Substituent effects are derived and compared with those for cyclopentanes and 1,3-dioxolanes. The magnitude and variety of the substituent effects are best explained with the aid of a half-chair...
The 13C, 17O, 29Si and 31P NMR spectral properties of cis-Mo(CO)4(PPh2X)2, where X is Cl, OMe, 4-MeC6H4O, NH2, NHMe, NHCH2CH2NH2, NHCH2CH2NMe2, 4-MeC6H4NH, SEt, OSiMe3 or NHSiMe3 and of cis-Mo(CO)4)(PPh2YPPh2), where Y is NMeCH2CH2CH2NMe, NHSiMe2NH, NHSiM...
This protocol is intended to provide chemists who discover or make new organic compounds with a valuable tool for validating the structural assignments of those new chemical entities. Experimental 1H and/or 13C NMR spectral data and its proper interpreta
Chemical shifts and coupling constants for 1-5 are summarized in Table 1. The 1H NMR spectrum corresponding to the methylene group on the carboethoxy ... JD Silva,CS Barría,C Jullian,... - 《Journal of the Brazilian Chemical Society》 被引量: 10发表: 2005年 Chemical shifts and coupling...
Table 10. CASTEP Optimized Atomic Coordinates Used in Calculation of Solid-State NMR Chemical Shifts (Refer to Figs. 1 and 8 for Atom Numbering) AtomuvwAtomuvw C1 0.93587 0.91075 − 0.02498 H1 0.91975 1.01303 − 0.04056 C2 1.09773 0.88519 − 0.03399 H4 1.38804 0.99510 − 0.16076 C3 1.177...