Theoretical comparison of proximate peri and ortho substituent effects on proton chemical shifts
The magnetic shielding of the peri proton in 1-X-naphthalenes and the ortho proton in 1-X-benzenes were studied and compared. The respective distances between the substituent group X and the peri proton in 1-X-naphthalenes or the ortho proton in 1-X-benzenes are very similar, but the substituent che...
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1992
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| LEADER | 05280caa a22005537a 4500 | ||
|---|---|---|---|
| 001 | PAPER-347 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250204094244.0 | ||
| 008 | 190411s1992 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-44049121695 | |
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| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Herr, T. | |
| 245 | 1 | 0 | |a Theoretical comparison of proximate peri and ortho substituent effects on proton chemical shifts |
| 260 | |c 1992 | ||
| 270 | 1 | 0 | |m Herr, T. |
| 504 | |a Ferraro, Natiello, Contreras, The use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. I. Proton deshielding by steric compression (1986) International Journal of Quantum Chemistry, 30, p. 77 | ||
| 504 | |a Harris, (1983) Nuclear Magnetic Resonance Spectroscopy: A Physicochemical View, , Pitman, London | ||
| 504 | |a Ferraro, de Kowalewski, Contreras, Ortiz, (1987) Chem. Phys., 118, p. 325 | ||
| 504 | |a Buckingham, CHEMICAL SHIFTS IN THE NUCLEAR MAGNETIC RESONANCE SPECTRA OF MOLECULES CONTAINING POLAR GROUPS (1960) Canadian Journal of Chemistry, 38, p. 300 | ||
| 504 | |a McConnell, (1957) J. Chem. Phys., 27, p. 226 | ||
| 504 | |a Lipscomb, The Chemical Shift and Other Second-Order Magnetic and Electric Properties of Small Molecules (1966) Adv. Magn. Reson., 2, p. 137. , and references cited therein | ||
| 504 | |a London, Théorie quantique des courants interatomiques dans les combinaisons aromatiques (1937) Journal de Physique et le Radium, 8, p. 397 | ||
| 504 | |a Barfield, Grant, (1977) J. Chem. Phys., 67, p. 3322 | ||
| 504 | |a Engelmann, Contreras, Transmission mechanisms of spin-spin coupling constants within theCHF approximation: Their study using inner projections of the polarization propagator (1983) International Journal of Quantum Chemistry, 23, p. 1033 | ||
| 504 | |a Sutton, (1958) Tables of Interatomic Distances and Configurations in Molecules and Ions, p. 1965. , The Chemical Society, London, supplement | ||
| 504 | |a Cruickshank, Sparks, (1960) Proc. R. Soc., Ser. A, p. 258 | ||
| 504 | |a Pople, Gordon, (1967) J. Am. Chem. Soc., 89, p. 4253 | ||
| 504 | |a Bruegel, (1979) Handbook of NMR Spectral Parameters, , Heyden, London | ||
| 504 | |a Fifolt, Sojka, Wolfe, Hojnicki, Bieron, Dinan, (1989) J. Org. Chem., 54, p. 3019 | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a The magnetic shielding of the peri proton in 1-X-naphthalenes and the ortho proton in 1-X-benzenes were studied and compared. The respective distances between the substituent group X and the peri proton in 1-X-naphthalenes or the ortho proton in 1-X-benzenes are very similar, but the substituent chemical shifts may be very different, depending on the substituent. In 1-X-naphthalenes the C-H8 (peri proton) bond takes an orientation which is different from that adopted by the C-H2 (ortho proton) bond in 1-X-benzenes. This may be responsible for the observed differences, so we evaluated the "throughspace" contributions to the magnetic shielding in both cases within the IPPP-CHF-INDO-GIAO (inner projections of the polarization propagator, coupled Hartree-Fock, semiempirical INDO wave function, gauge invariant atomic orbitals) approach to investigate the extent to which these effects determine the experimental trends. © 1992. |l eng | |
| 536 | |a Detalles de la financiación: Universidad de Buenos Aires | ||
| 536 | |a Detalles de la financiación: Universidad Nacional del Centro de la Provincia de Buenos Aires | ||
| 536 | |a Detalles de la financiación: Centro de Investigación en Computación | ||
| 536 | |a Detalles de la financiación: National Council for Scientific Research | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas | ||
| 536 | |a Detalles de la financiación: Grants from the University of Buenos Aires (UBA) and the Argentine National Research Council (CONICET) are gratefully acknowledged. T.E.H. acknowledges the award of a fellowship from the Comision de Investigaciones Cientificas de la Provincia de Buenos Aires (CIC). M.B.F. is a member of “Carrera de1 Investigador” from CONICET. | ||
| 593 | |a Depto. de Física, Facultad de Ciencias Exactas y Naturales de la Universidad de Buenos Aires, Ciudad Universitaria, Pab. I,1428 Buenos AiresArgentina | ||
| 700 | 1 | |a Ferraro, M.B. | |
| 700 | 1 | |a Contreras, Rubén Horacio | |
| 773 | 0 | |d 1992 |g v. 254 |h pp. 253-259 |k n. C |p J. Mol. Struct. THEOCHEM |x 01661280 |w (AR-BaUEN)CENRE-1043 |t Journal of Molecular Structure: THEOCHEM | |
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