scholarly journals 1-(2-Chlorobenzyloxy)-3-[1,2,3]triazol-1-yl-propan-2-ol Derivatives: Synthesis, Characterization, and DFT-Based Descriptors Analysis

2017 ◽  
Vol 2017 ◽  
pp. 1-9 ◽  
Author(s):  
Eloisa Román-Maldonado ◽  
Horacio Reyes ◽  
Miguel A. Sanchez-Carmona ◽  
Nelly González-Rivas ◽  
Erick Cuevas-Yañez
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Functional Theory ◽  
Local Reactivity ◽  
Reactivity Indexes ◽  
Global And Local

A novel series of 1-(2-chlorobenzyloxy)-3-[1,2,3]triazol-1-yl-propan-2-ol derivatives was designed and synthesized using copper catalyzed alkyne-azide cycloaddition in the key step. Theoretical investigation of molecular and electronic properties by means of global and local reactivity indexes of the synthetized compounds was carried out, using DFT (Density Functional Theory) at PBEPBE/6-31++G⁎⁎level.

scholarly journals Theoretical investigation of interactions between palladium and fullerene in polymer

RSC Advances ◽  
2017 ◽  
Vol 7 (4) ◽  
pp. 2202-2210 ◽  
Author(s):  
Jakub Goclon ◽  
Krzysztof Winkler ◽  
Johannes T. Margraf
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Different Types ◽  
Fullerene Polymers

Applying density functional theory (DFT) calculations, we predict the structural and electronic properties of different types of palladium–fullerene polymers.

scholarly journals Study of the Molecular Properties of Mono- and Binuclear Metal s-Indacenyl Complexes with Ir, Rh, and Re: A Theoretical Approach

2017 ◽  
Vol 2017 ◽  
pp. 1-8
Author(s):  
Ximena Zarate ◽  
Eduardo Schott ◽  
Emilio Bunel ◽  
Juan M. Manríquez ◽  
Ivonne Chávez
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Ancillary Ligands ◽  
Bridging Ligand ◽  
New Family ◽  
Reactivity Indexes ◽  
Binuclear Metal

Density functional theory (DFT) calculations were performed on a new family of mono- and bimetallic complexes, containing 4,8-([10]paracyclophane)-1,5-dihydro-s-indacene as the bridging ligand between the two metallic centers and different ancillary ligands. The s-indacene was blocked by substitution of the central benzene ring with the [10]paracyclophane to obtain the syn-conformations. This would force the metallic centers to be close together. It is proposed, due to the calculated molecular and electronic properties such as the reactivity indexes, the delocalized nature of the s-indacenyl ligand, and the electron-rich metals, that these systems could be reactive in a catalytic reaction. The results indicate that the systems with Rh and Re holding ancillary ligands such as bipy and CO show the best properties to be active in a chemical reaction. In this sense, by the assessed geometrical and electronic properties, when compared with a previously reported system, these complexes could be candidates for the reduction of CO2 to oxalate.

Theoretical Investigation of the Electronic Properties in BN Nanowires

2015 ◽  
Vol 645-646 ◽  
pp. 990-994
Author(s):  
Cui Cui Zhuang ◽  
Ling Li ◽  
Si Di Fan ◽  
Chun Cheng Ban ◽  
Xiao Wei Liu
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Theoretical Investigation ◽  
Transmission Spectrum ◽  
Density Functional ◽  
Energy Gap ◽  
Wide Band ◽  
Band Gaps ◽  
Wide Band Gap ◽  
Functional Theory

Theoretical investigation of BN nanowires have been performed by density functional theory (DFT). The energy gap and electronic properties of BN nanowires (BNNWs) in the direction of growth [001] and [111] have been calculated. The calculations show that both nanowires exhibit a wide band gap at center of Brillouin zone, and the calculated band gaps are 1.90eV and 2.40eV, respectively. Noticeably, in the absence of any bias voltage, the transmission spectrum exhibit a region of zero transmission and a step-like behavior.

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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