Beryllium bonding: insights from the σ- and π-hole analysis
نویسندگان
چکیده
منابع مشابه
ETS-NOCV description of σ-hole bonding
The ETS-NOCV analysis was applied to describe the σ-hole in a systematic way in a series of halogen compounds, CF3-X (X = I, Br, Cl, F), CH3I, and C(CH3)nH3-n-I (n = 1,2,3), as well as for the example germanium-based systems. GeXH3, X = F, Cl, H. Further, the ETS-NOCV analysis was used to characterize bonding with ammonia for these systems. The results show that the dominating contribution to t...
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In addition to the standard halogen bond formed when NH3 approaches XCN (X = F, Cl, Br, I) along its molecular axis, a perpendicular approach is also possible, toward a π-hole that is present above the X-C bond. MP2/aug-cc-pVDZ calculations indicate the latter geometry is favored for X = F, and the σ-hole structure is preferred for the heavier halogens. The π-hole structure is stabilized by cha...
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The calculated properties of substituted carboranes such as dipole moment, polarisability, the magnitude of the σ-hole and the desolvation free energy are compared with these properties in comparable aromatic and cyclic aliphatic organic compounds. Dispersion and charge transfer energies are similar. However, the predicted strength of the halogen bonds with the same electron donor (based on the...
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In this article, we calculate the strong coupling constant g among the decuplet baryons, the octet baryons and the pseudoscalar mesons in the heavy baryon chiral perturbation theory with the light-cone QCD sum rules, and study the strong decays Σ∗ → Λπ,Σπ. The numerical value of the strong coupling constant g is consistent with our previous calculation, the central values lead to small SU(3) br...
متن کامل→ Σ π , Λ π and related strong coupling constant
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ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2020
ISSN: 1610-2940,0948-5023
DOI: 10.1007/s00894-020-4348-1