CO2-NH3 dimers: Dominance of n-hole driven tetrel bonding over hydrogen bonding

被引：2
作者：
Chandra, Swaroop [1 ,2 ]
Mahapatra, Nandalal [1 ,2 ]
Ramanathan, N. [1 ,2 ]
Sundararajan, K. [1 ,2 ]
机构：
[1] Indira Gandhi Ctr Atom Res, Mat Chem & Met Fuel Cycle Grp, Kalpakkam 603102, Tamil Nadu, India
[2] A CI Homi Bhabha Natl Inst, Indira Gandhi Ctr Atom Res, Kalpakkam 603102, Tami Nadu, India
来源：
CHEMICAL PHYSICS LETTERS | 2023年 / 828卷
关键词：
n-hole; Matrix isolation; Infrared spectroscopy; Tetrel bond; Pnicogen bond; CARBON-DIOXIDE; INFRARED-SPECTRUM; IR-SPECTRA; CO2;
D O I：
10.1016/j.cplett.2023.140722
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：
The presence of a n-hole driven O--C...N tetrel bond sustaining the most stable geometry of heterodimers of NH3 with CO2 is evidenced by matrix isolation infrared spectroscopy in combination with quantum chemical com-putations. The co-existence of a weak H-N...O pnicogen bond alongside the tetrel bond is revealed during the analysis of the electronic structure of heterodimer. Intriguing behaviour of nitrogen in ammonia is observed: i) its very weak electrophilicity ii) its nucleophilic role apparently being independent of the orientation of its non-bonding electron pair.
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页数：6
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