Theoretical Study on Interaction of Fluorine‐Containing Compounds Involving the Fourth Period Metal Elements With N‐base: Comparison With Halogen Bonds

Abstract The fourth period metal fluorides acting as a Lewis acid form binary compounds with nitrogen‐containing bases (HCN, NHCH 2 , and NH 3 ), which the calculations are carried out at the MP2 ab initio level with the AVTZ and AVQZ basis set and employed by the CBS method. AIM and IGMH analyses further indicate that the metal‐N‐bases (M─N) bonding exists in the binary complexes. The strength of interactions is ranging from −4.76 to −56.54 kcal/mol. M─N bonding exhibits a partially covalent nature characterized with a negative energy density and large interaction energy. With the decrease of electronegativity of the substituents on the Lewis base, the interaction energies increase. The M─N interaction is dominated by electrostatic interaction in all complexes, whereas induction and dispersion energies cannot be ignored either.

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Publication Details

Journal
ChemistrySelect
Published
2025-02-01
DOI
https://doi.org/10.1002/slct.202401049
Citations
2
Primary Topic
Inorganic Fluorides and Related Compounds
Type
article
Field-Weighted Citation Impact
1.07

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article

Theoretical Study on Interaction of Fluorine‐Containing Compounds Involving the Fourth Period Metal Elements With N‐base: Comparison With Halogen Bonds

Meng Gao, Liangmin Ning, Meili Guan, Yan‐Ru Yang et al.
2 citations
ChemistrySelect
Inorganic Fluorides and Related Compounds
1.07
article

Theoretical Study on Interaction of Fluorine‐Containing Compounds Involving the Fourth Period Metal Elements With N‐base: Comparison With Halogen Bonds

Meng Gao, Liangmin Ning, Meili Guan, Yan‐Ru Yang, Hao Yu, Min Fu, Kunhua Wang, Zongying Han, Wei Chen, Hui Li, Qibo Zhao
article en
2 citations

Abstract

Abstract The fourth period metal fluorides acting as a Lewis acid form binary compounds with nitrogen‐containing bases (HCN, NHCH 2 , and NH 3 ), which the calculations are carried out at the MP2 ab initio level with the AVTZ and AVQZ basis set and employed by the CBS method. AIM and IGMH analyses further indicate that the metal‐N‐bases (M─N) bonding exists in the binary complexes. The strength of interactions is ranging from −4.76 to −56.54 kcal/mol. M─N bonding exhibits a partially covalent nature characterized with a negative energy density and large interaction energy. With the decrease of electronegativity of the substituents on the Lewis base, the interaction energies increase. The M─N interaction is dominated by electrostatic interaction in all complexes, whereas induction and dispersion energies cannot be ignored either.

ChemistrySelectVol. 10(5)
Qingdao University (CN), Jiangsu Industry Technology Research Institute (CN), Shandong Jianzhu University (CN), Shandong University of Science and Technology (CN)
National Natural Science Foundation of China, Science and Technology Support Plan for Youth Innovation of Colleges and Universities of Shandong Province of China
Openalex Percentile: Top 26%
Inorganic Fluorides and Related Compounds
1.07
DOISourceOpenAlex
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