Self-Consistent Perturbation Theory. I. Finite Perturbation Methods

Pople, J. A.; McIver, James; Ostlund, Neil S.

doi:10.1063/1.1670536

Cited by 479 publications

(157 citation statements)

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“…For 2,6-dibromo-4-fluoroanisole the observed value is 1.476 (20) Hz. An underestimate of the magnitude of 6~L in 4-fluorotoluene is also found (28b).…”

Section: Conformational Dependence Of 6~i ' H and 6~i'fmentioning

confidence: 92%

“…In 4-methyl-2,6-dibromoanisole, 7~; . H is 0.637 (20) Hz. In the presence of two sizeable ortho substituents, X-ray diffraction data indicate a perpendicular conformation of the methoxy group (25)(26)(27).…”

Section: Conformational Dependence Of 6~i ' H and 6~i'fmentioning

confidence: 99%

“…These were carried out on an Amdahl470/V8 computer system and employed the INDO MO FPT programs (20,21). The geometry of anisole was that recently described in another connection (22), in which the C 2 C 1 0 angle is given by 120" + 5.0 cos 0 and the COC angle by 112" + 3.0" lcos 0 ) .…”

Section: Molecular Orbital Calculationsmentioning

confidence: 99%

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Long-range ¹³C,¹H and ¹³C,¹⁹F coupling constants as indicators of the conformational properties of 4-fluoroanisole, 2,3,5,6-tetrafluoroanisole, and pentafluoroanisole

Schaefer¹,

Laatikainen²,

Wildman³

et al. 1984

Can. J. Chem.

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MARAT. Can. J. Chem. 62, 1592 (1984. Long-range spin-spin coupling constants over six bonds between I3C nuclei in the methyl group and ring protons or "F nuclei in the para position are reported for 4-fluoroanisole, 2,3,5,6-tetrafluoroanisole, and pentafluoroanisole in solution. The couplings are a-.rr electron mediated, as indicated by INDO MO FPT computations and by measurements on anisole, 2,6-dibromoanisole, 2,6-dichloroanisole, 2,6-dibromo-4-fluoroanisole, and 2,6-dibromo-4-methylanisole. On the basis of the measured coupling magnitudes and a hindered rotor model, it is concluded that the barrier to internal rotation about the C,,,2-0 bond in 4-fluoroanisole lies near 6 kcal/mol, is nearly zero in the tetrafluoroanisole, and is somewhat less than L kcal/mol in the pentafluoroanisole. In the latter, the preferred conformation is that in which the rnethoxy group lies in a plane perpendicular to the pentafluorophenyl plane. Some inconclusive dynamic nmr experiments on anisole, including T I , measurements, are briefly discussed.

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“…For 2,6-dibromo-4-fluoroanisole the observed value is 1.476 (20) Hz. An underestimate of the magnitude of 6~L in 4-fluorotoluene is also found (28b).…”

Section: Conformational Dependence Of 6~i ' H and 6~i'fmentioning

confidence: 92%

Section: Conformational Dependence Of 6~i ' H and 6~i'fmentioning

confidence: 99%

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Long-range ¹³C,¹H and ¹³C,¹⁹F coupling constants as indicators of the conformational properties of 4-fluoroanisole, 2,3,5,6-tetrafluoroanisole, and pentafluoroanisole

Schaefer¹,

Laatikainen²,

Wildman³

et al. 1984

Can. J. Chem.

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“…: nuclear physics [1], thermodynamics [2] and physics of diamagnetism [3], but it has the greatest impact on quantum mechanics and quantum chemistry computations (e.g. [4][5][6]), in which its application includes both analytical and numerical studies. Let us just mention a paper by Pople et al [4].…”

Section: Introductionmentioning

confidence: 99%

“…[4][5][6]), in which its application includes both analytical and numerical studies. Let us just mention a paper by Pople et al [4]. In this remarkable research the authors proposed a new method that allowed study of physical properties of molecules with polarized or distorted electronic structure via, among the others, calculation of self-consistent molecular orbital wavefunctions based on the perturbation theory method.…”

Section: Introductionmentioning

confidence: 99%

Fredholm integral equation for the perturbation theory in quantum mechanics

Mikulski

Eder²,

Konarski

2014

J Math Chem

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A new approach for perturbation method, based on the Fredholm integral equation of the second kind has been introduced to theoretical physics and quantum chemistry. The method has been used in order to derive an analytical form of the υ-vibrational wavefunction in a form of a continuously convergent LiouvilleNeumann perturbation series and to generate consecutive perturbation corrections to the wavefunction. The second-order correction to the energy levels has been obtained. Iterated kernels and a resolvent have been constructed and employed to the calculation of the wavefunction perturbation corrections. The method proposed can be used successfully in advanced calculations of quantum chemistry and theoretical spectroscopy because of a continuously convergence of the perturbation series.

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Intramolecular electric field effect on a1J(C,H) NMR spin-spin coupling constant. an experimental and theoretical study

Kowalewski

Peralta

et al. 1999

Magn. Reson. Chem.

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An experimental study of the effects of intramolecular electric fields on 1J(C,H) coupling constants involving a formyl proton in a series of 5‐X‐salicylaldehydes is reported. The particularly large electric field component along the CcHf bond, calculated for X=NO2 , leads to a measured substituent effect of 7.36 Hz. For other X substituents a linear correlation was found between the calculated substituent electric field component along the Cc—Hf bond and the substituent effect on 1J(Cc ,Hf). To determine if 5‐X substituents affect the intramolecular CO· · ·HO hydrogen bond, NBO analyses were carried out on 5‐NO2 − and 5‐H‐salicylaldehyde, and they were compared with those corresponding to benzaldehyde and phenol. The effects of interactions other than the electrostatic one on 1J(Cc ,Hf) couplings were ruled out. The experimental results are in agreement with theoretical predictions published previously. Copyright © 1999 John Wiley & Sons, Ltd.

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Self-Consistent Perturbation Theory. I. Finite Perturbation Methods

Cited by 479 publications

References 15 publications

Long-range ¹³C,¹H and ¹³C,¹⁹F coupling constants as indicators of the conformational properties of 4-fluoroanisole, 2,3,5,6-tetrafluoroanisole, and pentafluoroanisole

Long-range ¹³C,¹H and ¹³C,¹⁹F coupling constants as indicators of the conformational properties of 4-fluoroanisole, 2,3,5,6-tetrafluoroanisole, and pentafluoroanisole

Fredholm integral equation for the perturbation theory in quantum mechanics

Intramolecular electric field effect on a1J(C,H) NMR spin-spin coupling constant. an experimental and theoretical study

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Self-Consistent Perturbation Theory. I. Finite Perturbation Methods

Cited by 479 publications

References 15 publications

Long-range 13C,1H and 13C,19F coupling constants as indicators of the conformational properties of 4-fluoroanisole, 2,3,5,6-tetrafluoroanisole, and pentafluoroanisole

Long-range 13C,1H and 13C,19F coupling constants as indicators of the conformational properties of 4-fluoroanisole, 2,3,5,6-tetrafluoroanisole, and pentafluoroanisole

Fredholm integral equation for the perturbation theory in quantum mechanics

Intramolecular electric field effect on a1J(C,H) NMR spin-spin coupling constant. an experimental and theoretical study

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Long-range ¹³C,¹H and ¹³C,¹⁹F coupling constants as indicators of the conformational properties of 4-fluoroanisole, 2,3,5,6-tetrafluoroanisole, and pentafluoroanisole

Long-range ¹³C,¹H and ¹³C,¹⁹F coupling constants as indicators of the conformational properties of 4-fluoroanisole, 2,3,5,6-tetrafluoroanisole, and pentafluoroanisole