Halogen Bonds in Clathrate Cages: A Real Space Perspective

被引：17

作者：

Manuel Guevara-Vela, Jose ^{[1
]}

Ochoa-Resendiz, David ^{[2
,3
]}

Costales, Aurora ^{[1
]}

Hernandez-Lamoneda, Ramon ^{[2
]}

Martin Pendas, Angel ^{[1
]}

机构：

[1] Univ Oviedo, Dept Analyt & Phys Chem, E-33006 Oviedo, Spain

[2] Univ Autonoma Estado Morelos, Ctr Invest Quim, Ave Univ 1001, Cuernavaca 62209, Morelos, Mexico

[3] Inst Tecnol Zacatepec, Calz Tecnol 27, Zacatepec 62780, Morelos, Mexico

来源：

CHEMPHYSCHEM | 2018年 / 19卷 / 19期

关键词：

Halogen bonding; Interacting quantum atoms; QTAIM; Clathrates; INTERACTING QUANTUM ATOMS; ENERGY DECOMPOSITION SCHEME; ASSISTED HYDROGEN-BONDS; ELECTRON LOCALIZATION; DENSITY; QTAIM; WATER; TOPOLOGY; CLUSTERS; BROMINE;

D O I：

10.1002/cphc.201800474

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper we present real space analyses of the nature of the dihalogen-water cage interactions in the 5(12) and 5(12)6(2) clathrate cages containing chlorine and bromine, respectively. Our Quantum Theory of Atoms in Molecules and Interacting Quantum Atoms results provide strong indications that halogen bonding is present even though the lone pairs of water molecules are already engaged in hydrogen bonding interactions.

引用

页码：2512 / 2517

页数：6

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