1968
DOI: 10.1021/ja01016a004
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Calculation of the carbon-13 and proton chemical shifts in pyridine

Abstract: Nmr parameters are given for pyridine in a variety of solvents. Using several sets of a-electron wave functions together with symmetry MO's for the u electrons, diamagnetic and paramagnetic contributions to the proton and carbon-1 3 shifts were evaluated. Paramagnetic shifts were calculated by the methods of McConnell, (11) S. Castellano, C. Sun, and R. Kostelnik, J . Chem. Phys., 46, 327 (1 9 67). 944 (1968).

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Cited by 28 publications
(36 citation statements)
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“…[5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22] In this paper we describe a procedure applicable to arylcarbenium ions, which first establishes the existence of a systematic dependence of carbon shifts on electronic effects of carbenium-type substituents, before any comparison with MO calculations is made. The success of these comparisons with theoretical quantities is highly dependent on the MO method used.…”
mentioning
confidence: 99%
“…[5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22] In this paper we describe a procedure applicable to arylcarbenium ions, which first establishes the existence of a systematic dependence of carbon shifts on electronic effects of carbenium-type substituents, before any comparison with MO calculations is made. The success of these comparisons with theoretical quantities is highly dependent on the MO method used.…”
mentioning
confidence: 99%
“…3 Quasi-long-range order since, for a two-dimensional system, infinite long-range order is ruled out by the long-wavelength phonons. 3 Quasi-long-range order since, for a two-dimensional system, infinite long-range order is ruled out by the long-wavelength phonons.…”
mentioning
confidence: 99%
“…l , 3 We shall confine our attention here only to this term and calculate the value for benzene by means of the methods outlined below. l , 3 We shall confine our attention here only to this term and calculate the value for benzene by means of the methods outlined below.…”
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confidence: 99%
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