scholarly journals Theoretical quantum study about the adsorption of BH4 - onto X(100) where (X = Cu, Ag and Au)

2017 ◽  
Vol 56 (3) ◽  
Author(s):  
Luis Humberto Mendoza-Huizar ◽  
Diana Elizabeth García Rodríguez ◽  
Clara Hilda Rios-Reyes ◽  
Alejandro Alatorre-Ordaz
Keyword(s):  
Electron Transfer ◽  
Electronic Properties ◽  
Density Of States ◽  
Electron Acceptor ◽  
Ionization Energy ◽  
Fukui Function ◽  
Molecular Orbitals ◽  
Frontier Molecular Orbitals ◽  
Reactivity Descriptors ◽  
Adsorption Energies

In present work we analyzed some electronic properties involved during the adsorption of <strong>BH</strong><sub>4-</sub> on Cu(100), Ag(100) and Au(100) surfaces. Reactivity descriptors such as ionization energy, hardness, electrophilicity, frontier molecular orbitals, condensed Fukui function, adsorption energies and density of states were calculated to identify changes in the reactivity on Cu(100), Ag(100) and Au(100). The results suggest the <strong>BH</strong><sub>4-</sub> adsorption is favored on Cu(100) more than on Ag(100) or Au(100). The <strong>BH</strong><sub>4-</sub> <strong>-</strong>Au(100) system showed higher values of <em>μ</em> and <em>ω</em> in comparison with <strong>BH</strong><sub>4-</sub> <strong>-</strong>Ag(100) and <strong>BH</strong><sub>4-</sub> <strong>-</strong>Cu(100) systems. Last results suggest that gold is a better electron acceptor in comparison with silver and copper. Also, the fraction of electrons transferred during the <strong>BH</strong><sub>4-</sub> adsorption was calculated indicating a bigger electron transfer from <strong>BH</strong><sub>4-</sub> to Cu(100) compared to Au and Ag.

Interesting Electronic Properties Generated by Metal-Ion Linked C60 Chains

1992 ◽  
Vol 247 ◽  
Author(s):  
D. J. Singh ◽  
Y. C. Fann ◽  
S. A. Jansen
Keyword(s):  
Electronic Properties ◽  
Metal Ion ◽  
Alkali Metals ◽  
Electronic States ◽  
Molecular Orbitals ◽  
Frontier Molecular Orbitals ◽  
Loss Of Stability ◽  
High Propensity ◽  
Theoretical Analyses

ABSTRACTRecently it has been shown that buckminsterfullerene can be made to crystallize in a fee lattice when doped with various alkali metals eg. K, Rb, etc. Preliminary studies have shown the high propensity of C60 to be reduced without loss of stability. This may lead to interesting conductive pathways if a suitable dopant can be found which would act as an electronic “bridge” between adjacent “buckyballs” Out theoretical analyses have been geared towards a greater understanding of the reductive tendencies of C60, to discover how hypothetical metal-ion/C60, complexes differ from their corresponding simple, well characterized organometallic analogs. We demonstrate that the “metallocenium” link perturbs the electronic states of the C6 moiety including the frontier molecular Orbitals. Consequently, the metal ion plays an important role in establishing the electronic characteristics of metal-ion linked C60, chains and can be used to achieve desired properties.

scholarly journals Mutually exclusive hole and electron transfer coupling in cross stacked acenes

2021 ◽  
Author(s):  
Alfy Benny ◽  
Remya Ramakrishnan ◽  
Mahesh Hariharan
Keyword(s):  
Electron Transfer ◽  
Charge Transfer ◽  
Molecular Orbitals ◽  
Optoelectronic Property ◽  
Frontier Molecular Orbitals ◽  
Highly Sensitive

Topology of frontier molecular orbitals (FMOs) induce highly sensitive charge transfer coupling with variation in intermolecular arrangement. A consistent optoelectronic property correlated to a specific aggregate architecture independent of the...

scholarly journals Analysis of chemical reactivity of aminocyclopyrachlor herbicide through the Fukui function

2015 ◽  
Vol 80 (6) ◽  
pp. 767-777 ◽  
Author(s):  
Luis Mendoza-Huizar
Keyword(s):  
Free Radical ◽  
Ionization Energy ◽  
Chemical Reactivity ◽  
Fukui Function ◽  
Similar Process ◽  
Neutral Form ◽  
Reactivity Descriptors ◽  
Total Energies ◽  
Global And Local ◽  
Global Reactivity Descriptors

We have calculated global and local DFT reactivity descriptors for aminocyclopyrachlor herbicide at the MP2/6-311++G (2d,2p) level of theory in the aqueous phase. Global reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, and total energies were calculated to evaluate the aminocyclopyrachlor reactivity. Local reactivity was evaluated through the Fukui function. Our results suggest that the cationic and dipolar forms of aminocyclopyrachlor exhibit similar global reactivity and they are susceptible to deamination and decarboxylation. Also, the opening of the ring might become factible through free radical attacks to the neutral form, while a similar process is caused by nucleophilic attacks on the anionic form.

Prediction of Antiglycation Activity by Calculating the Energies of Frontier Molecular Orbitals for New 4-Hydroxy-1,4-Dihydroazolo[5,1-c]-1,2,4-Triazines Used as an Example

2020 ◽  
Vol 46 (6) ◽  
pp. 1278-1284
Author(s):  
R. A. Litvinov ◽  
R. A. Drokin ◽  
D. D. Shamshina ◽  
M. Yu. Kalenova ◽  
L. E. Usmianova ◽  
...  
Keyword(s):  
Molecular Orbitals ◽  
Frontier Molecular Orbitals

scholarly journals Molecular Engineering for High-Performance Fullerene Broadband Photodetector

2021 ◽  
Author(s):  
Mingming Su ◽  
Yajing Hu ◽  
Ao Yu ◽  
Zhiyao Peng ◽  
Wangtao Long ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Low Temperature ◽  
Electron Acceptor ◽  
Photoinduced Electron Transfer ◽  
High Performance ◽  
Organic Molecules ◽  
Low Cost ◽  
Molecular Engineering ◽  
Temperature Requirement ◽  
High Flexibility

Broadband photodetectors fabricated with organic molecules have the advantages of low cost, high flexibility, easy processing and low-temperature requirement. Fullerene molecules, due to the electron acceptor and photoinduced electron transfer...

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