A theoretical study of stabilities, reactivities and bonding properties of XKrOH (X = F, Cl, Br and I) as potential new krypton compounds using coupled cluster, MP2 and DFT calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (88) ◽  
pp. 47540-47548 ◽  
Author(s):  
Hossein Tavakol ◽  
Fahimeh Hassani ◽  
Akram Mollaei-Renani
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Theoretical Study ◽  
Noble Gas ◽  
Coupled Cluster ◽  
Bonding Properties ◽  
Gas Molecules

DFT and Ab initio calculations were employed to disclose the conceivable existence of new noble gas molecules, XKrOH.

Selective gas adsorption in microporous metal–organic frameworks incorporating urotropine basic sites: an experimental and theoretical study

2015 ◽  
Vol 51 (73) ◽  
pp. 13918-13921 ◽  
Author(s):  
S. A. Sapchenko ◽  
D. N. Dybtsev ◽  
D. G. Samsonenko ◽  
R. V. Belosludov ◽  
V. R. Belosludov ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Coordination Polymers ◽  
Theoretical Study ◽  
Gas Adsorption ◽  
Selective Adsorption ◽  
Metal Organic Frameworks ◽  
Porous Coordination Polymers ◽  
Basic Sites ◽  
Metal Organic

Urotropine-based porous coordination polymers with free N-donors demonstrate selective adsorption towards acidic gas substrates (C2H2 or CO2) as confirmed by isotherm measurements and ab initio DFT calculations.

Noble gas matrix effects on the equilibrium and transition structures of noble gas molecules: A theoretical study

2012 ◽  
Vol 993 ◽  
pp. 118-124 ◽  
Author(s):  
Guoqun Liu ◽  
Yanli Zhang ◽  
Zhixin Wang ◽  
Yanzhi Wang ◽  
Xianxi Zhang ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Matrix Effects ◽  
Noble Gas ◽  
Transition Structures ◽  
Gas Molecules

BNg3F3: the first three noble gas atoms inserted into mono-centric neutral compounds – a theoretical study

2016 ◽  
Vol 18 (26) ◽  
pp. 17534-17545 ◽  
Author(s):  
Wei Chen ◽  
Guang-Hui Chen ◽  
Di Wu ◽  
Qiang Wang
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Noble Gas ◽  
Neutral Compounds

Following the study of HXeOXeH and HXeCCXeH, in which two Xe atoms were inserted into H2O and C2H2 theoretically and experimentally, the structures and stability of BNg3F3 (Ng = Ar, Kr and Xe), in which three Ng atoms are inserted into BF3, have been explored theoretically using DFT and ab initio calculations.

Exploring the structure, bonding and stability of noble gas compounds promoted by superhalogens. A case study on HNgMX3 (Ng = Ar–Rn, M = Be–Ca, X = F–Br) via combined high-level ab initio and DFT calculations

2019 ◽  
Vol 21 (35) ◽  
pp. 19104-19114 ◽  
Author(s):  
Lin-Yu Wu ◽  
Jin-Feng Li ◽  
Ru-Fang Zhao ◽  
Lan Luo ◽  
Yong-Cheng Wang ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Dft Calculations ◽  
Ab Initio ◽  
Noble Gas ◽  
High Level ◽  
Ab Initio And Dft

A series of complexes (HNgMX3), formed from superhalogen MX3 (M = Be–Ca and X = F–Br) noble gas (Ar–Rn) and the hydrogen atom, were investigated via combined high-level ab initio and DFT calculations.

Mechanistic insight into H2-mediated Ni surface diffusion and deposition to form branched Ni nanocrystals: a theoretical study

2020 ◽  
Vol 22 (41) ◽  
pp. 23869-23877
Author(s):  
Yan Li ◽  
Ning Liu ◽  
Chengna Dai ◽  
Ruinian Xu ◽  
Bin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Surface Diffusion ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

Present work investigates the kinetic role of H2 during Ni surface diffusion and deposition to generate branched Ni nanostructures by employing density functional theory (DFT) calculations and ab initio molecule dynamic (AIMD) simulations.

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