scholarly journals Determining addition pathways and stable isomers for CF 3 functionalization of endohedral Gd@C 60

2018 ◽  
Vol 5 (9) ◽  
pp. 180588 ◽  
Author(s):  
Chris Ewels ◽  
Jeremy Rio ◽  
Hiroyuki Niwa ◽  
Haruka Omachi ◽  
Hisanori Shinohara ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Functional Groups ◽  
Mass Spectra ◽  
Density Functional ◽  
Functional Theory ◽  
End Points ◽  
Surface Mobility ◽  
Sequential Addition ◽  
Positively Charged

Using density functional theory approaches, we follow the sequential addition of CF 3 functional groups to the surface of the metallic endofullerene species Gd@C 60 . The presence of gadolinium in the interior of the cage strongly influences the addition sequence. The calculations are able to successfully identify end points in the addition sequence at Gd@C 60 (CF 3 ) n , n = 3 and two isomers at n = 5, in predictive agreement with experiment. Inverting the algorithm to determine the most labile groups also identifies the correct positively charged Gd@ C 60 ( C F 3 ) 4 + isomer, as confirmed by experimental mass spectra. The importance of surface mobility, notably at later stage addition, is discussed.

scholarly journals Investigation of the cis–trans structures and isomerization of oligoprolines by using Raman spectroscopy and density functional theory calculations: solute–solvent interactions and effects of terminal positively charged amino acid residues

RSC Advances ◽  
2020 ◽  
Vol 10 (57) ◽  
pp. 34493-34500
Author(s):  
Mei-Chun Huang ◽  
Wei-Hao Chen ◽  
Chen-Wei Huang ◽  
Kuei-Yen Huang ◽  
Jia-Cherng Horng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Density Functional Theory Calculations ◽  
State Density ◽  
Amino Acid Residues ◽  
Functional Theory ◽  
Solvent Interactions ◽  
Positively Charged

The low-wavenumber Raman spectra in combination with theoretical calculations via solid-state density functional theory (DFT)-D3 are displayed. The vibrational structures and interaction with solvent of poly-l-proline and the oligoproline P12 series are identified.

Ammonia Dissociation on Graphene Oxide: An Ab Initio Density Functional Theory Calculation

2015 ◽  
Vol 229 (7-8) ◽  
Author(s):  
Liangliang Huang ◽  
Keith E. Gubbins
Keyword(s):  
Density Functional Theory ◽  
Graphene Oxide ◽  
Ab Initio ◽  
Functional Groups ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Exothermic Reaction ◽  
Density Functional Theory Method ◽  
Hydroxyl Groups ◽  
Functional Theory

AbstractInteractions of ammonia and water with the oxygen-containing functional groups of graphite oxide have been studied by ab initio density functional theory method. The results show that ammonia can dissociate on the carboxyl, epoxy and hydroxyl groups. The dissociation on the epoxy group is an exothermic reaction with a small activation energy barrier. Water is found to form a hydrogen bond with the carboxyl, epoxy and hydroxyl groups, and thus will block ammonia from interacting with those functional groups. The results in this work provide a fundamental understand of previous experiments about ammonia adsorption on graphene oxide materials.

scholarly journals Interaction of CL-20 and Zinc – A DFT Treatment

2019 ◽  
pp. 205-215
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Functional Groups ◽  
Density Functional ◽  
Positive Charge ◽  
Zinc Atom ◽  
Explosive Material ◽  
Functional Theory ◽  
Base Ring

CL-20 or HNIW is a novel, caged-type explosive material having six nitramine groups. In the present study, interaction of CL-20 with zinc atom has been investigated within the constraints of density functional theory at the level of B3LYP/6-31+G(d,p). Zinc, in chemistry is known as a good reducing metal for many functional groups, presently not only reduces one of the nitro groups but also causes cleavage of one of the nitramine bond (from the base ring) and the C-N bond of the cage. The zinc atom acquires some positive charge after all.

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