Sulfide Oxidation by 2,6-Bis[hydroxyl(methyl)amino]-4-morpholino-1,3,5-triazinatodioxomolybdenum(VI): Mechanistic Implications with DFT Calculations for a New Class of Molybdenum(VI) Complex

2021 ◽  
Author(s):  
Cayden X. Bullock ◽  
Cooper S. Jamieson ◽  
Pierre Moënne-Loccoz ◽  
Buck Taylor ◽  
Jordan A. M. Gonzalez ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Sulfide Oxidation ◽  
New Class

A DFT study of a new class of gold nanocluster-photochrome multi-functional switches

2014 ◽  
Vol 16 (47) ◽  
pp. 26240-26251 ◽  
Author(s):  
Arnaud Fihey ◽  
François Maurel ◽  
Aurélie Perrier
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Electron Energy ◽  
Dft Study ◽  
Gold Nanocluster ◽  
New Class ◽  
Energy Transfers ◽  
Td Dft ◽  
Structural And Electronic Properties ◽  
Photochromic Molecules

The structural and electronic properties of dithienylethene photochromic molecules grafted onto a Au25 nanocluster are reviewed and electron/energy transfers are discussed with the help of (TD-)DFT calculations.

Newly-designed basket-shaped nanocarbon materials as strong and universal fullerene receptors

2020 ◽  
Vol 22 (3) ◽  
pp. 976-980
Author(s):  
Wei-Wei Wang ◽  
Fu-Lin Shang ◽  
Xiang Zhao
Keyword(s):  
Dft Calculations ◽  
Binding Energies ◽  
New Class ◽  
Strong Binding ◽  
Nanocarbon Materials ◽  
Guest Chemistry

DFT calculations were performed to study the host–guest chemistry of a new class of basket-shaped fullerene receptors with strong binding energies and flexible carbon skeletons.

Platinum diimine-dithiolate complexes as a new class of photoconducting compounds for pristine photodetectors: case study on [Pt(bipy)(Naph-edt)] (bipy = 2,2'-bipyridine; Naph-edt2– = 2-naphthylethylene-1,2-dithiolate)

2021 ◽  
Author(s):  
Massimiliano Arca ◽  
Maria Carla Aragoni ◽  
Maddalena Binda ◽  
Claudia Caltagirone ◽  
Vito Lippolis ◽  
...  
Keyword(s):  
Dft Calculations ◽  
New Class ◽  
Dithiolate Complexes

The photoconducting properties of platinum diimine-dithiolate complex [Pt(bipy)(Naph-edt)] (1; bipy = 2,2'-bipyridine; Naph-edt2– = 2-naphthylethylene-1,2-dithiolate) were investigated. DFT calculations on a model assembly with four complex units suggest that the...

scholarly journals Figure-of-Eight Helicene Carbon Nanohoop with Möbius Topology

2021 ◽  
Author(s):  
Juraj Malinčík ◽  
Sudhakar Gaikwad ◽  
Marc-Aurèle Boillat ◽  
Daniel Häussinger ◽  
Tomas Solomek
Keyword(s):  
Nmr Spectroscopy ◽  
Quantum Yield ◽  
Dft Calculations ◽  
Variable Temperature ◽  
High Quantum Yield ◽  
Chiroptical Properties ◽  
Design And Synthesis ◽  
H Nmr ◽  
New Class ◽  
Present Design

We present design and synthesis of a new class of chiral figure-of-eight carbon nanohoops by integrating [6]helicene into [7]cycloparaphenylene. The stereogenic [6]helicene unit endows the helicene carbon nanohoop with chiroptical properties and configurational stability typical for higher helicenes, while the presence of radially conjugated oligo-<i>p</i>-phenylene moiety provides the optoelectronic properties similar to <i>meta</i>[8]cycloparaphenylene, such as emission of visible light with a high quantum yield. We discovered that the synthesized helicene carbon nanohoop possesses a Mobius topology in solution and confirmed this hypothesis by variable-temperature <sup>1</sup>H NMR spectroscopy and DFT calculations. Our results suggest that a single helicene stereogenic unit and high molecular strain are sufficient to induce Mobius topology in molecular nanocarbon systems. <br>

scholarly journals Nonlinear optical properties of spirocyclohexadine photochromes: insights from DFT calculations

2019 ◽  
Vol 18 (11) ◽  
pp. 2759-2765 ◽  
Author(s):  
Claire Tonnelé ◽  
Frédéric Castet
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Dft Calculations ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Functional Theory ◽  
New Class

The second-order nonlinear optical properties of 1,3-indandione-derived spirocyclohexadine compounds, a new class of photochromes showing sensitivity to both UV and visible lights, are investigated by means of density functional theory.

scholarly journals Figure-of-Eight Helicene Carbon Nanohoop with Möbius Topology

2021 ◽  
Author(s):  
Juraj Malinčík ◽  
Sudhakar Gaikwad ◽  
Marc-Aurèle Boillat ◽  
Daniel Häussinger ◽  
Tomas Solomek
Keyword(s):  
Nmr Spectroscopy ◽  
Quantum Yield ◽  
Dft Calculations ◽  
Variable Temperature ◽  
High Quantum Yield ◽  
Chiroptical Properties ◽  
Design And Synthesis ◽  
H Nmr ◽  
New Class ◽  
Present Design

We present design and synthesis of a new class of chiral figure-of-eight carbon nanohoops by integrating [6]helicene into [7]cycloparaphenylene. The stereogenic [6]helicene unit endows the helicene carbon nanohoop with chiroptical properties and configurational stability typical for higher helicenes, while the presence of radially conjugated oligo-<i>p</i>-phenylene moiety provides the optoelectronic properties similar to <i>meta</i>[8]cycloparaphenylene, such as emission of visible light with a high quantum yield. We discovered that the synthesized helicene carbon nanohoop possesses a Mobius topology in solution and confirmed this hypothesis by variable-temperature <sup>1</sup>H NMR spectroscopy and DFT calculations. Our results suggest that a single helicene stereogenic unit and high molecular strain are sufficient to induce Mobius topology in molecular nanocarbon systems. <br>

First-principles study of closo-dodecaborates M2B12H12 (M = Li, Na, K) as solid-state electrolyte materials

2021 ◽  
Author(s):  
A. Akrouchi ◽  
H. Benzidi ◽  
A. Al-Shami ◽  
A. El kenz ◽  
A. Benyoussef ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Electrolyte ◽  
New Class ◽  
First Principles Study ◽  
Solid State Batteries

The closo-dodecaborates M2B12H12 (M = Li, Na, K) are studied using first-principles DFT calculations, where this emerging category of BnHn materials is considered as a new class of candidate electrolytes for solid-state batteries.

Design and synthesis of a new class of 2,4-thiazolidinedione based macrocycles suitable for Fe3+sensing

2018 ◽  
Vol 42 (18) ◽  
pp. 15270-15276 ◽  
Author(s):  
Nayim Sepay ◽  
Sumitava Mallik ◽  
Pranab C. Saha ◽  
Asok K. Mallik
Keyword(s):  
Dft Calculations ◽  
Aqueous Ethanol ◽  
X Ray ◽  
X Ray Crystallography ◽  
Design And Synthesis ◽  
New Class ◽  
Ethanol Medium

Three 2,4-thiazolidinedione based macrocycles, which are very good Fe3+sensors in aqueous-ethanol medium, have been synthesized. X-ray crystallography, DFT calculations and MEP analysis have been used for their structural confirmation and for understanding their behavior towards Fe3+.

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