σ-hole interaction properties of divalent sulfur
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...
متن کاملMutual interplay between interactions of pi electrons with simultaneous σ-hole interactions: A computational Study
In this study, the role of interaction of pi electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. X-ben||TAZ∙∙∙Y1,Y2,Y3 complexes (X = CN, F, Cl, Br, CH3 , OH and NH2, TAZ= s-triazine and Y1,Y2 and Y3 denotes PH2F, HSF, and ClF molecules) is introduced as a model. The results show that inte...
متن کاملBenchmark interaction energies for biologically relevant noncovalent complexes containing divalent sulfur.
Molecules containing divalent sulfur can participate in significant noncovalent interactions. Computing accurate noncovalent interaction energies using ab initio quantum chemical methods requires a proper description of electron correlation effects. Coupled-cluster theory with single and double substitutions and perturbative triple substitutions, CCSD(T), using extrapolation to the complete bas...
متن کاملσ-Hole Interactions: Perspectives and Misconceptions
After a brief discussion of the σ-hole concept and the significance of molecular electrostatic potentials in noncovalent interactions, we draw attention to some common misconceptions that are encountered in that context: (1) Since the electrostatic potential reflects the contributions of both the nuclei and the electrons, it cannot be assumed that negative potentials correspond to “electron-ric...
متن کاملThe properties of substituted 3D-aromatic neutral carboranes: the potential for σ-hole bonding.
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...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Acta Crystallographica
سال: 2021
ISSN: ['2053-2733']
DOI: https://doi.org/10.1107/s0108767321085056