ETS-NOCV description of σ-hole bonding
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 کاملTheoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV)
In the present study we have characterized the halogen bonding in selected molecules H3N-ICF3 (1-NH 3 ), (PH3)2C-ICF3 (1-CPH 3 ), C3H7Br-(IN2H2C3)2C6H4 (2-Br), H2-(IN2H2C3)2C6H4 (2-H 2 ) and Cl-(IC6F5)2C7H10N2O5 (3-Cl), containing from one halogen bond (1-NH 3 , 1-CPH 3 ) up to four connections in 3-Cl (the two Cl-HN and two Cl-I), based on recently proposed ETS-NOCV analysis. It was found base...
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 کاملPhysical nature of interactions in Zn(II) complexes with 2,2'-bipyridyl: quantum theory of atoms in molecules (QTAIM), interacting quantum atoms (IQA), noncovalent interactions (NCI), and extended transition state coupled with natural orbitals for chemical valence (ETS-NOCV) comparative studies.
In the present account factors determining the stability of ZnL, ZnL2, and ZnL3 complexes (L = bpy, 2,2′-bipyridyl) were characterized on the basis of various techniques: the quantum theory of atoms in molecules (QTAIM), energy decomposition schemes based on interacting quantum atoms (IQA), and extended transition state coupled with natural orbitals for chemical valence (ETS-NOCV). Finally, the...
متن کاملETS-NOCV decomposition of the reaction force for double-proton transfer in formamide-derived systems
The analysis of the electronic-structure changes along IRC paths for double-proton-transfer reactions in the formamide dimer (R1), formamide-thioformamide system (R2), and the thioformamide dimer (R3) was performed based on the extended-transition-state natural orbitals for chemical valence (ETS-NOCV) partitioning of the reaction force, considering the intra-fragments strain and the inter-fragm...
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: Journal of Molecular Modeling
سال: 2012
ISSN: 1610-2940,0948-5023
DOI: 10.1007/s00894-012-1591-0