Erratum: Transition moments and dynamic polarizabilities in a second order polarization propagator approach [J. Chem. Phys. <b>7</b>
                  <b>3</b>, 6238]

Nielsen, Egon S.; Jo, Poul; rgensen,; Oddershede, Jens

doi:10.1063/1.442663

Cited by 54 publications

(82 citation statements)

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“…In accord with the main goal of the present investigation, first of all we have performed the benchmarked calculations of two possible 77 Se-1 H spin-spin coupling constants, namely geminal, 2 J(Se,H-2), and vicinal, 3 J(Se,H-3), ones in the conformationally rigid (and thus ideally suitable for this purpose) selenophene (1) at different levels of theory with a variety of basis sets.…”

Section: Resultsmentioning

confidence: 91%

“…It is noteworthy that in the conformationally labile selenophenes 4-7, all vicinal couplings, 3 J(Se,H-3), 3 J(Se,H-4) and 3 J(Se,H X ), differ noticeably in the s-cis and s-trans conformers, and this difference is mostly pronounced for the latter, 3 J(Se,H X ), amounting to ca 12 Hz in 4 and to ca 14 Hz in 7. Apparently, the reason of this striking difference originates in the orientation of the substituent bearing the C = X (X = O, N) bond.…”

Section: Resultsmentioning

confidence: 99%

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Structural trends of ⁷⁷Se¹H spin–spin coupling constants and conformational behavior of 2‐substituted selenophenes

Rusakov

Krivdin

Sauer

et al. 2009

Magnetic Reson in Chemistry

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Experimental measurements and second-order polarization propagator approach (SOPPA) calculations of (77)Se-(1)H spin-spin coupling constants together with theoretical energy-based conformational analysis in the series of 2-substituted selenophenes have been carried out. A new basis set optimized for the calculation of (77)Se-(1)H spin-spin coupling constants has been introduced by extending the aug-cc-pVTZ-J basis for selenium. Most of the spin-spin coupling constants under study, especially vicinal (77)Se-(1)H couplings, demonstrated a remarkable stereochemical behavior with respect to the internal rotation of the substituent in the 2-position of the selenophene ring, which is of major importance in the stereochemical studies of the related organoselenium compounds.

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Section: Resultsmentioning

confidence: 91%

Section: Resultsmentioning

confidence: 99%

Structural trends of ⁷⁷Se¹H spin–spin coupling constants and conformational behavior of 2‐substituted selenophenes

Rusakov

Krivdin

Sauer

et al. 2009

Magnetic Reson in Chemistry

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“…SecondOrder Polarization-Propagator Approximation (Coupled-Cluster Singles-and-Doubles) SOPPA(CCSD)-SSCC, [13][14][15] calculations were performed using the Dalton 2.0 program [16] using the EPR-III basis set for hydroxyl hydrogen and fluorine atom. For oxygen, bromine, carbon, and remaining hydrogen atoms, the cc-pVDZ basis set was used.…”

Section: Calculations Sectionmentioning

confidence: 99%

^1hJ_FHcoupling in 2‐fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long‐range coupling?

Cormanich

Moreira

Freitas

et al. 2011

Magnetic Reson in Chemistry

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The present study shows that a hydrogen bond between the OH group and the fluorine atom is not involved in the (1h)J(FH) spin-spin coupling transmission either for 4-bromo-2-fluorophenol or 2-fluorophenol. In fact, according to a quantum theory of atoms in molecules analysis, no bond critical point is found between O-H and F moieties. The nature of the transmission mechanism of the Fermi contact term of the (1h)J(FH) spin-spin coupling is studied by analyzing canonical molecular orbitals (see J. Phys. Chem. A 2010, 114, 1044), and it is observed that virtual orbitals play only a quite minor role in its transmission. This is typical of a Fermi contact term transmitted mainly through exchange interactions owing to the overlap of proximate electronic clouds; therefore, it is suggested to identify them as (nTS)J(FH) coupling where n stands for the number of formal bonds separating the coupling nuclei. In the cases studied in this work is n = 4. Results presented in this work could provide an interesting rationalization for different experimental signs known in the current literature for proximate J(FH) couplings.

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“…1͒ and multireference perturbation theory ͑MRMP͒. [2][3][4] The response-function methods are exemplified by self-consistent field ͑SCF͒ response theory, 5 the second-order polarization-propagator approximation ͑SOPPA͒, [6][7] and coupled cluster ͑CC͒ response theory. [8][9][10][11][12][13][14][15] In response-function theory, the excitation energies are identified as the poles of the linear response function and the transition moments are obtained from their residues.…”

Section: Introductionmentioning

confidence: 99%

Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene

Christiansen

Koch

Halkier

et al. 1996

The Journal of Chemical Physics

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195

134

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Algorithms for calculating singlet excitation energies in the coupled cluster singles and doubles ͑CCSD͒ model are discussed and an implementation of an atomic-integral direct algorithm is presented. Each excitation energy is calculated at a cost comparable to that of the CCSD ground-state energy. Singlet excitation energies are calculated for benzene using up to 432 basis functions. Basis-set effects of the order of 0.2 eV are observed when the basis is increased from augmented polarized valence double-zeta ͑aug-cc-pVDZ͒ to augmented polarized valence triple-zeta ͑aug-cc-pVTZ͒ quality. The correlation problem is examined by performing calculations in the hierarchy of coupled cluster models CCS, CC2, CCSD, and CC3, as well as by using the CCSDR͑3͒ perturbative triples corrections. The effect of triple excitations are less than 0.2 eV for all excitations except for the 2 1 E 2g state. The calculated excitation energies are compared with experiment and other theoretical results.

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Erratum: Transition moments and dynamic polarizabilities in a second order polarization propagator approach [J. Chem. Phys. 7 3, 6238]

Cited by 54 publications

References 0 publications

Structural trends of ⁷⁷Se¹H spin–spin coupling constants and conformational behavior of 2‐substituted selenophenes

Structural trends of ⁷⁷Se¹H spin–spin coupling constants and conformational behavior of 2‐substituted selenophenes

^1hJ_FHcoupling in 2‐fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long‐range coupling?

Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene

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Erratum: Transition moments and dynamic polarizabilities in a second order polarization propagator approach [J. Chem. Phys. 7 3, 6238]

Cited by 54 publications

References 0 publications

Structural trends of 77Se1H spin–spin coupling constants and conformational behavior of 2‐substituted selenophenes

Structural trends of 77Se1H spin–spin coupling constants and conformational behavior of 2‐substituted selenophenes

1hJFHcoupling in 2‐fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long‐range coupling?

Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene

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Structural trends of ⁷⁷Se¹H spin–spin coupling constants and conformational behavior of 2‐substituted selenophenes

Structural trends of ⁷⁷Se¹H spin–spin coupling constants and conformational behavior of 2‐substituted selenophenes

^1hJ_FHcoupling in 2‐fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long‐range coupling?