Coupled-cluster calculations of indirect nuclear coupling constants: The importance of non-Fermi contact contributions

Perera, S. Ajith; Sekino, Hideo; Bartlett, Rodney J.

doi:10.1063/1.467725

Cited by 254 publications

(180 citation statements)

References 51 publications

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“…The optimization and frequency calculations were carried out with the Gaussian 03 suite of programs. [16] SSCCs involving 1 H, 13 C, and 19 F were computed using SOPPA [17 -21] and EOM-CCSD in the configuration interaction (CI)-like approximation, [22,23] with all electrons correlated. Both SOPPA and EOM-CCSD explicitly treat electron correlation effects.…”

Section: Computationalmentioning

confidence: 99%

Difluorobenzenes revisited: an experimental and theoretical study of spin–spin coupling constants for 1,2‐, 1,3‐, and 1,4‐difluorobenzene

Alkorta

Blanco

Bene

et al. 2009

Magnetic Reson in Chemistry

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The experimental spin-spin coupling constants (SSCCs) for 1,3- and 1,4-difluorobenzene have been determined anew, and found to be consistent with previously determined values. SSCCs for 1,2-, 1,3-, and 1,4-difluorobenzene have been analyzed by comparing them with the coupling constants computed using the second-order polarization propagator approximation (SOPPA) and the equation-of-motion coupled cluster singles and doubles method (EOM-CCSD). Eighty experimental values have been analyzed using SOPPA calculations, and a subset of 40 values using both SOPPA and EOM-CCSD approaches. One-bond coupling constants (1)J(C-C) and (1)J(C-F) are better described by EOM-CCSD, whereas one-bond (1)J(C-H) values are better described by SOPPA. An empirical equation is presented which allows for the prediction of unknown coupling constants from computed SOPPA values. A similar approach may prove useful for predicting coupling constants in larger systems.

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Section: Computationalmentioning

confidence: 99%

Difluorobenzenes revisited: an experimental and theoretical study of spin–spin coupling constants for 1,2‐, 1,3‐, and 1,4‐difluorobenzene

Alkorta

Blanco

Bene

et al. 2009

Magnetic Reson in Chemistry

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“…39 Since MP2 orbitals do not exist, charge-transfer energies were obtained using the B3LYP functional 40,41 with the aug 0 -cc-pVTZ basis set at the MP2/aug 0 -cc-pVTZ geometries, so that at least some electron correlation effects could be included. Spin-spin coupling constants were evaluated using the equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method in the CI(configuration interaction)-like approximation, 42,43 with all electrons correlated. For these calculations, the Ahlrichs 44 qzp basis set was placed on 13 C, 15 N, and 19 F, and the qz2p basis set on 35 Cl.…”

Section: Methodsmentioning

confidence: 99%

Using beryllium bonds to change halogen bonds from traditional to chlorine-shared to ion-pair bonds

Alkorta

Elguero

Mó³

et al. 2015

Phys. Chem. Chem. Phys.

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. As a function of the intrinsic basicity of the nitrogen base and the intrinsic acidity of the Be derivative, the halogen-bond type evolves from traditional to chlorine-shared to ion-pair bonds. The mechanism by which an ion-pair complex is formed is similar to that involved in the dissociative proton attachment process. EOM-CCSD spin-spin coupling constants 1X J(Cl-N) across the halogen bond in these complexes also provide evidence of the same evolution of the halogen-bond type.

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“…Spin-spin coupling constants were evaluated using the EOM-CCSD method in the CI (configuration interaction)-like approximation [39,40], with all electrons correlated. For these calculations, the Ahlrichs [41] qzp basis set was placed on 13 C, 15 N, 17 O, and 19 F, and the qz2p basis set on 31 P, 35 Cl, and hydrogen-bonded 1 H atoms.…”

Section: Ab Initio Calculationsmentioning

confidence: 99%

H2XP:OH2 Complexes: Hydrogen vs. Pnicogen Bonds

2016

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A search of the Cambridge Structural Database (CSD) was carried out for phosphine-water and arsine-water complexes in which water is either the proton donor in hydrogen-bonded complexes, or the electron-pair donor in pnicogen-bonded complexes. The range of experimental P-O distances in the phosphine complexes is consistent with the results of ab initio MP2/aug'-cc-pVTZ calculations carried out on complexes H 2 XP:OH 2 , for X = NC, F, Cl, CN, OH, CCH, H, and CH 3 . Only hydrogen-bonded complexes are found on the H 2 (CH 3 )P:HOH and H 3 P:HOH potential surfaces, while only pnicogen-bonded complexes exist on H 2 (NC)P:OH 2 , H 2 FP:OH 2 , H 2 (CN)P:OH 2 , and H 2 (OH)P:OH 2 surfaces. Both hydrogen-bonded and pnicogen-bonded complexes are found on the H 2 ClP:OH 2 and H 2 (CCH)P:OH 2 surfaces, with the pnicogen-bonded complexes more stable than the corresponding hydrogen-bonded complexes. The more electronegative substituents prefer to form pnicogen-bonded complexes, while the more electropositive substituents form hydrogen-bonded complexes. The H 2 XP:OH 2 complexes are characterized in terms of their structures, binding energies, charge-transfer energies, and spin-spin coupling constants 2h J(O-P), 1h J(H-P), and 1 J(O-H) across hydrogen bonds, and 1p J(P-O) across pnicogen bonds.

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Coupled-cluster calculations of indirect nuclear coupling constants: The importance of non-Fermi contact contributions

Cited by 254 publications

References 51 publications

Difluorobenzenes revisited: an experimental and theoretical study of spin–spin coupling constants for 1,2‐, 1,3‐, and 1,4‐difluorobenzene

Difluorobenzenes revisited: an experimental and theoretical study of spin–spin coupling constants for 1,2‐, 1,3‐, and 1,4‐difluorobenzene

Using beryllium bonds to change halogen bonds from traditional to chlorine-shared to ion-pair bonds

H2XP:OH2 Complexes: Hydrogen vs. Pnicogen Bonds

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