Experimental Evidence of Chemical Components in the Bonding of Helium and Neon with Neutral Molecules

被引:50
作者
Cappelletti, David [1 ,5 ]
Bartocci, Alessio [1 ]
Grandinetti, Felice [2 ]
Falcinelli, Stefano [3 ]
Belpassi, Leonardo [4 ]
Tarantelli, Francesco [1 ,4 ]
Pirani, Fernando [1 ]
机构
[1] Univ Perugia, Dipartimento Chim Biol & Biotecnol, I-06123 Perugia, Italy
[2] Univ Tuscia, Dipartimento Innovaz Nei Sistemi Biol Agroaliment, I-01100 Viterbo, Italy
[3] Univ Perugia, Dipartimento Ingn Civile & Ambientale, I-06125 Perugia, Italy
[4] CNR, Ist Sci & Tecnol, I-06123 Perugia, Italy
[5] CNR, Ist Sci Atmosfera & Clima, I-40129 Bologna, Italy
关键词
ab initio calculations; charge transfer; halogen bonds; helium; molecular beam scattering; POTENTIAL-ENERGY SURFACES; PAIRWISE ADDITIVE REPRESENTATION; GAUSSIAN-BASIS SETS; CHARGE-TRANSFER; OPEN-SHELL; CROSS-SECTIONS; HALOGEN; SCATTERING; CHEMISTRY; ATOMS;
D O I
10.1002/chem.201406103
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The complexes of helium and neon with gaseous neutral molecules are generally perceived to be van der Waals adducts held together by physical (non-covalent) forces, owing to the combination of size (exchange) repulsion with dispersion/induction attraction. Molecular beam experiments confirm that this is the case for He-CF4, Ne-CF4 adducts, but revealed that the interaction of He and Ne with CCl4 features an appreciable contribution of chemical components that arise from the anisotropy of the electron density of CCl4 that enhances a charge transfer from Ng (Ng=He, Ne). These findings furnish a novel assay of the bonding capabilities of helium and neon, and invite to revisit the neutral complexes of these elements as systems of chemical relevance. The CCl4-Ng are also peculiar examples of halogen bonds, a group of interactions of major current concern. Finally, this investigation is a prelude to the development of semi-empirical models for force fields aimed to the unified description of static and dynamical properties of systems of comparable or higher complexity.
引用
收藏
页码:6234 / 6240
页数:7
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