Pnictogen, chalcogen, and halogen bonds in catalytic systems: theoretical study and detailed comparison

2019 ◽  
Vol 26 (1) ◽  
Author(s):  
Ling Lu ◽  
Yunxiang Lu ◽  
Zhengdan Zhu ◽  
Honglai Liu
ChemPhysChem ◽  
2012 ◽  
Vol 13 (8) ◽  
pp. 2154-2161 ◽  
Author(s):  
Yunxiang Lu ◽  
Yingtao Liu ◽  
Haiying Li ◽  
Xiang Zhu ◽  
Honglai Liu ◽  
...  

2012 ◽  
Vol 116 (10) ◽  
pp. 2591-2597 ◽  
Author(s):  
Yunxiang Lu ◽  
Yingtao Liu ◽  
Haiying Li ◽  
Xiang Zhu ◽  
Honglai Liu ◽  
...  

2006 ◽  
Vol 05 (04) ◽  
pp. 719-732 ◽  
Author(s):  
YANHUA WANG ◽  
JIANWEI ZOU ◽  
YUNXIANG LU ◽  
QINGSEN YU

Ab initio calculations have been performed on a series of complexes formed between iodo-perfluorocarbons(PFCs) and iodo-hydrocarbons(HCs) and haloid anions to gain a deeper insight into the nature of halogen bonds. It appears that halogen bonds in these complexes are much stronger than neutral halogen bonds. Calculations also show that the strength of halogen bonds in iodo-PFC⋯ haloid anion dimers are greater than those in iodo-HC⋯ haloid anion dimers. A comparison of the two complex series reveals that the hybridization state of the carbon atom bonded to iodine has a less pronounced effect on the interatomic distances I⋯X in the iodo-PFC series in relation to the iodo-HC series. PCM calculations used to investigate the solvent effect on halogen bonds unveil that, in the gas phase, fluorine anion prefers to form halogen-bonded complexes with respect to chloride, bromide, and iodine anions; however, the preference is not obvious, and even an opposite order is observed in solutions. It is worth mentioning that the iodo-PFC⋯ fluorine anion complexes present a special structure, i.e. the interatomic I⋯F distances in these complexes are relatively short and the corresponding C–I bonds tend to be further broken. These features, in combination with the geometrical data, indicate that ate-complexes are formed between iodo-PFC and fluorine anions.


2015 ◽  
Vol 27 (3) ◽  
pp. 907-917 ◽  
Author(s):  
Yuchen Zhang ◽  
Yunxiang Lu ◽  
Zhijian Xu ◽  
Hairong Ding ◽  
Weihong Wu ◽  
...  

2017 ◽  
Vol 117 (22) ◽  
pp. e25443 ◽  
Author(s):  
Yinchun Jiao ◽  
Yi Liu ◽  
Wenjing Zhao ◽  
Zhaoxu Wang ◽  
Xunlei Ding ◽  
...  

2019 ◽  
Vol 33 (31) ◽  
pp. 1950381 ◽  
Author(s):  
M. Junaid Iqbal Khan ◽  
Zarfishan Kanwal ◽  
Juan Liu ◽  
Abera Ijaz ◽  
Nauman Usmani

Current research is a computational study in which we focus on calculating optical properties of Eu-doped Cadmium Sulfide (CdS) system. We employ Perdew–Burke–Ernzerhof (PBE)–generalized gradient approximation (GGA) for accomplishment of our study and we assume various Eu concentrations (3.12%, 6.25% and 9.37%) for doping into host CdS lattice. We substitute Cd atoms with Eu atoms while supercell size is kept fixed ([Formula: see text]. We present a detailed comparison among optical properties of pure CdS and various Eu concentrations. Partial density of states (PDOS) plots reveal hybridization among Cd [Formula: see text]-states, S [Formula: see text]-states and Eu [Formula: see text]-states and because of it, material (CdS:Eu) shows exceptional energy transfer which influences optical spectra and electronic properties. A considerable change in absorption spectra is noted, where in comparison to pure CdS, absorption shows blueshift with increasing Eu concentrations. Our DFT results were found to have great resemblance with existing literature. Addition of Eu into the CdS lattice originates novelty in CdS:Eu system and number of potential applications related to the field of biomedical physics, amperometric biosensors, quantum dots (QDs) sensors, photonics, bioprinting, biosensing luminophores, solar cells and optoelectronics industry may be explored in technological perspectives.


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