Application of density functional theory to infrared absorption intensity calculations on main group molecules

1992 ◽  
Vol 96 (12) ◽  
pp. 9005-9012 ◽  
Author(s):  
Liangyou Fan ◽  
Tom Ziegler
Keyword(s):  
Density Functional Theory ◽  
Infrared Absorption ◽  
Density Functional ◽  
Main Group ◽  
Functional Theory ◽  
Absorption Intensity ◽  
Intensity Calculations

scholarly journals A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

2017 ◽  
Vol 19 (48) ◽  
pp. 32184-32215 ◽  
Author(s):  
Lars Goerigk ◽  
Andreas Hansen ◽  
Christoph Bauer ◽  
Stephan Ehrlich ◽  
Asim Najibi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Main Group ◽  
Density Functionals ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Benchmark Database ◽  
Electronic Structure Methods

We present the updated and extended GMTKN55 benchmark database for more accurate and extensive energetic evaluation of density functionals and other electronic structure methods with detailed guidelines for method users.

Surface-Enhanced Infrared Absorption and Density Functional Theory Study of Dihydroxybenzene Isomer Adsorption on Silver Nanostructures

2013 ◽  
Vol 117 (16) ◽  
pp. 8170-8179 ◽  
Author(s):  
Donald A. Perry ◽  
Taylor M. Razer ◽  
Katherine M. Primm ◽  
TsungYen Chen ◽  
Jenna B. Shamburger ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Absorption ◽  
Density Functional ◽  
Silver Nanostructures ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Surface Enhanced

scholarly journals Theoretical Investigation on the Complexation Characteristics and Spectral Properties of CdTe QDs With Four Capping Agents

2021 ◽  
Author(s):  
Qinghong Yang ◽  
Xujiang Wan ◽  
Yang Chen ◽  
Hui Luo ◽  
Yan Zheng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Visible Light ◽  
Density Functional ◽  
Reduced Glutathione ◽  
Functional Theory ◽  
Capping Agents ◽  
Absorption Intensity ◽  
Cdte Qds ◽  
Uv Visible ◽  
The Stability

Abstract In this paper, density functional theory (DFT) and time-dependent density functional theory (TDDFT) are used to study the complexation characteristics CdTe quantum dots with four different capping agents, i.e. : 3-mercaptopropionic acid (MPA), reduced glutathione (GSH), 1-thioglycerol (TG) and 2-mercaptoethanesulfonate (MES). The properties of these complexes are analyzed by the complexation energy, bond lengths, electron densities, Mulliken charges and frontier molecular orbitals. In addition, the UV-Vis absorption spectra of pure CdTe QDs and those stable complexes are calculated. The results indicate that the four capping agents could form stable complexes with CdTe QDs. However, there are also some differences. For instance, the complexation between MES and QDs is the most stable and the electron amount transferred from MES to CdTe QDs is the most while the absorption intensity of UV-visible light after complexation is the largest. The stability of the complexes are followed by MPA and TG and the complexation between GSH and QDs is the most unstable, which is accompanied with the minimal electron transfer amount and the weakest absorption intensity of UV-visible light. The maximum absorption wavelengths of CdTe QDs are consistent with the experimental observed wavelength, which explains the experimental phenomena excellently.

Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory

2019 ◽  
Vol 21 (33) ◽  
pp. 18048-18058 ◽  
Author(s):  
Lukas Trombach ◽  
Sebastian Ehlert ◽  
Stefan Grimme ◽  
Peter Schwerdtfeger ◽  
Jan-Michael Mewes
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Density Functional ◽  
Chemical Nature ◽  
Main Group ◽  
Functional Theory ◽  
Main Group Elements ◽  
Bulk Properties ◽  
Computational Exploration

Presenting an accurate yet efficient plane-wave DFT approach for the computational exploration of the bulk properties of the super-heavy main-group elements including copernicium (Cn–Og, Z = 112–118).

Hydroarylation of olefins catalysed by a dimeric ytterbium(II) alkyl

2021 ◽  
Author(s):  
GM Richardson ◽  
I Douair ◽  
Scott Cameron ◽  
Joe Bracegirdle ◽  
Robert Keyzers ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Room Temperature ◽  
Main Group ◽  
Functional Theory

Although the nucleophilic alkylation of aromatics has recently been achieved with a variety of potent main group reagents, all of this reactivity is limited to a stoichiometric regime. We now report that the ytterbium(II) hydride, [BDI YbH] (BDI = CH[C(CH )NDipp] , Dipp = 2,6-diisopropylphenyl), reacts with ethene and propene to provide the ytterbium(II) n-alkyls, [BDI YbR] (R = Et or Pr), both of which alkylate benzene at room temperature. Density functional theory (DFT) calculations indicate that this latter process operates through the nucleophilic (S 2) displacement of hydride, while the resultant regeneration of [BDI YbH] facilitates further reaction with ethene or propene and enables the direct catalytic (anti-Markovnikov) hydroarylation of both alkenes with a benzene C-H bond. Dipp Dipp Dipp Dipp 2 3 2 2 N 2

The chemical response of main-group extended solids to formal mixed valency: the case of Li x BC

2007 ◽  
Vol 366 (1862) ◽  
pp. 55-62 ◽  
Author(s):  
A.M Fogg ◽  
G.R Darling ◽  
J.B Claridge ◽  
J Meldrum ◽  
M.J Rosseinsky
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Main Group ◽  
Experimental Measurements ◽  
Functional Theory ◽  
Mixed Valency ◽  
Extended Solids ◽  
Chemical Response

The introduction of mixed valency into extended main-group solids is discussed using the example of hole-doped LiBC, where a combination of experimental measurements and density functional theory calculations is used to understand the observed electronic properties in terms of deviation from the expected rigid-band electronic structure behaviour.

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