Hauptversammlung der Gesellschaft Deutscher Chemiker Frankfurt a. Main 10.–15. Juli 1950

doi:10.1002/ange.19500621902

Angewandte Chemie

1950

DOI: 10.1002/ange.19500621902

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Hauptversammlung der Gesellschaft Deutscher Chemiker Frankfurt a. Main 10.–15. Juli 1950

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What Types of Noncovalent Bonds Stabilize Dimers (XCP)₂, for X = CN, Cl, F, and H?

2019

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Ab initio MP2/aug′-cc-pVTZ calculations have been carried out in search of equilibrium dimers on (XCP) 2 potential energy surfaces, for X = CN, Cl, F, and H. Five equilibrium dimers with D ∞h , C ∞v , C s , C 2h , and C 2 symmetries exist on the (ClCP) 2 potential energy surface, four on the (FCP) 2 and (HCP) 2 surfaces, and three on the (NCCP) 2 surface. These dimers are stabilized by traditional halogen, pnicogen, and tetrel bonds, and one of them by a hydrogen bond. The binding energies of the dimers (XCP) 2 vary from 3.0 to 22.0 kJ•mol −1 , with the strongest and weakest bonds found for complexes on the (NCCP) 2 surface. The binding energies of the linear D ∞h and C ∞v dimers on each surface differ by no more than 1.0 kJ•mol −1 , except for (NCCP) 2 , which has D ∞h and C ∞v complexes with binding energies of 3.0 and 11.0 kJ•mol −1 , respectively. The highly symmetric complexes with D ∞h and C ∞v symmetry are found on all surfaces and are the most weakly bound complexes on each surface. The structures of these dimers, the nature and strengths of charge-transfer interactions, the molecular graphs, and the molecular electrostatic potentials are useful for determining the type of intermolecular bond that stabilizes the dimers. EOM-CCSD spin−spin coupling constants 1p J(P−P) for complexes with P•••P pnicogen bonds and D ∞h symmetry are the largest coupling constants, ranging from 119 to 170 Hz. These increase with decreasing distance and follow a second-order trendline. The nature of the spin−spin coupling constants of these complexes is consistent with the type of noncovalent bond that stabilizes the dimers.

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What Types of Noncovalent Bonds Stabilize Dimers (XCP)₂, for X = CN, Cl, F, and H?

2019

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Hydrogen-Bonded π Complexes between Phosphaethyne and Hydrogen Chloride

Jiang

Lü

Zhu

et al. 2023

J. Phys. Chem. Lett.

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The highly labile complexes between phosphaethyne (HCP) and hydrogen chloride (HCl) with 1:1 and 1:2 stoichiometries have been generated in Ar and N 2 matrices at 10 K through laser photolysis of the molecular precursors 1-chlorophosphaethene (CH 2 PCl) and dichloromethylphosphine (CH 3 PCl 2 ), respectively. The IR spectrum of the 1:1 complex suggests the preference of a single "T-shaped" structure in which HCl acts as the hydrogen donor that interacts with the electron-rich C�P triple bond. In contrast, three isomeric structures for the 1:2 complex bearing a core structure of the "T-shaped" 1:1 complex are present in the matrix. The spectroscopic identification of these rare HCP πelectron complexes is supported by D-isotope labeling and the quantum chemical calculations at the CCSD(T)-F12a/cc-pVTZ-F12 level of theory.

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Hauptversammlung der Gesellschaft Deutscher Chemiker Frankfurt a. Main 10.–15. Juli 1950

Cited by 2 publications

References 21 publications

What Types of Noncovalent Bonds Stabilize Dimers (XCP)₂, for X = CN, Cl, F, and H?

What Types of Noncovalent Bonds Stabilize Dimers (XCP)₂, for X = CN, Cl, F, and H?

Hydrogen-Bonded π Complexes between Phosphaethyne and Hydrogen Chloride

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Hauptversammlung der Gesellschaft Deutscher Chemiker Frankfurt a. Main 10.–15. Juli 1950

Cited by 2 publications

References 21 publications

What Types of Noncovalent Bonds Stabilize Dimers (XCP)2, for X = CN, Cl, F, and H?

What Types of Noncovalent Bonds Stabilize Dimers (XCP)2, for X = CN, Cl, F, and H?

Hydrogen-Bonded π Complexes between Phosphaethyne and Hydrogen Chloride

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Product

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What Types of Noncovalent Bonds Stabilize Dimers (XCP)₂, for X = CN, Cl, F, and H?

What Types of Noncovalent Bonds Stabilize Dimers (XCP)₂, for X = CN, Cl, F, and H?