31P–31P spin–spin coupling constants for pnicogen homodimers

Bene, Janet E. Del; Alkorta, Ibón; Sánchez‐Sanz, Goar; Elguero, José

doi:10.1016/j.cplett.2011.07.043

Cited by 132 publications

(109 citation statements)

References 31 publications

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“…These angles vary between 161 and 168˝, indicating that the O-P-A arrangement approaches linearity. These values are consistent with the values of the P-P-A and N-P-A angles in the pnicogen-bonded complexes (H 2 XP) 2 [44] and H 2 XP:NXH 2 [45] . Table 5 also presents the NBO Olp→σ*P-A charge-transfer energies in these pnicogen-bonded complexes.…”

Section: Pnicogen-bonded Complexessupporting

confidence: 78%

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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Section: Pnicogen-bonded Complexessupporting

confidence: 78%

H2XP:OH2 Complexes: Hydrogen vs. Pnicogen Bonds

2016

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“…The corresponding Laplacian values are all positive and are between 0.027 to 0.047 au. Furthermore, the electron density at BCPs is recommended as a good descriptor for the strength of σ-hole bonds [41,42]. In Figure S2, we represented the calculated values of ρ BCP against the corresponding interaction energies.…”

Section: Resultsmentioning

confidence: 99%

Bifurcated chalcogen bonds: A theoretical study on the structure, strength and bonding properties

Esrafili

Mohammadian-Sabet

2015

Chemical Physics Letters

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“…Very recently, the intense search for such an intermolecular model seems to have become even more impracticable with the proposal of another intermolecular innovation named the pnicogen bond (PN-Bond) [26][27]. The discovery of the PN-Bond can be accredited to several research groups, but not exclusively, those headed by Scheiner [28], and Hey-Hawkins et al [29].…”

Section: Introductionmentioning

confidence: 97%

Theoretical estimation of pnicogen bonds and hydrogen bonds in small heterocyclic complexes: Red-shifts and blue-shifts ruled by polarization effects

Oliveira

2014

Chemical Physics

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31P–31P spin–spin coupling constants for pnicogen homodimers

Cited by 132 publications

References 31 publications

H2XP:OH2 Complexes: Hydrogen vs. Pnicogen Bonds

H2XP:OH2 Complexes: Hydrogen vs. Pnicogen Bonds

Bifurcated chalcogen bonds: A theoretical study on the structure, strength and bonding properties

Theoretical estimation of pnicogen bonds and hydrogen bonds in small heterocyclic complexes: Red-shifts and blue-shifts ruled by polarization effects

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