scholarly journals 2,4-Bis(arylethynyl)-9-chloro-5,6,7,8-tetrahydroacridines: synthesis and photophysical properties

2021 ◽  
Vol 17 ◽  
pp. 1629-1640
Author(s):  
Najeh Tka ◽  
Mohamed Adnene Hadj Ayed ◽  
Mourad Ben Braiek ◽  
Mahjoub Jabli ◽  
Noureddine Chaaben ◽  
...  
Keyword(s):  
Density Functional ◽  
Photophysical Properties ◽  
Chemical Properties ◽  
Efficient Synthesis ◽  
One Pot ◽  
Visible Absorption ◽  
Functional Theory ◽  
Uv Visible ◽  
Physical And Chemical ◽  
And Chemical Properties

Acridine derivatives have attracted considerable interest in numerous areas owing to their attractive physical and chemical properties. Herein, starting from readily available anthranilic acid, an efficient synthesis of 2,4-bis(arylethynyl)-9-chloro-5,6,7,8-tetrahydroacridine derivatives was accomplished via a one-pot double Sonogashira cross-coupling method. The UV-visible absorption and emission properties of the synthesized molecules have been examined. Additionally, theoretical studies based on density functional theory (DFT/B3LYP/6-31G(d)) were carried out.

scholarly journals AVALIAÇÃO DA ESTRUTURA ELETRÔNICA DA FASE MONOCLINICA DO ÓXIDO DE NIÓBIO COM BASE NO USO DE DIFERENTES FUNCIONAIS DE DENSIDADE

Química Nova ◽  
2021 ◽  
Author(s):  
Kamila Ody ◽  
João Jesus ◽  
Carlos Cava ◽  
Anderson Albuquerque ◽  
Ary Maia ◽  
...  
Keyword(s):  
Density Functional ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Density Functionals ◽  
Monoclinic Structure ◽  
Functional Theory ◽  
Periodic Models ◽  
Physical And Chemical ◽  
And Chemical Properties

ASSESSMENT OF THE ELECTRONIC STRUCTURE OF THE MONOCLINIC PHASE OF NIOBIUM OXIDE BASED ON THE USE OF DIFFERENT DENSITY FUNCTIONALS. Niobium oxides, Nb2O5, are considered semiconductor materials with very attractive physical and chemical properties for applications in many areas, such as catalysis, sensors, medical, aerospace, etc. Especially, the characterization of Nb2O5-based nanostructures with monoclinic structure has received much attention in recent years. However, despite the great importance of this system, some of its fundamentals properties are still not fully understood. Hence, this work aims to apply the theoretical methodologies through Density Functional Theory (DFT) calculations in periodic models based on the use of different density functionals (like B1WC, B3PW, B3LYP, PBE0, PBESOL0, SOGGAXC, and WC1LYP) to investigate the physical and chemical properties of the monoclinic structure of Nb2O5. The band structures, energy bandgap, density of state, and vibrational properties, as well as order-disorder effects on the monoclinic structure of Nb2O5 are investigated in this study. Our theoretical results show a better agreement with experimental data for the B3LYP functional and hence lead to new perspectives on the deeper physicochemical understanding of the monoclinic Nb2O5. From these computational tools, it is possible to unravel the relations between structure and properties, which may contribute to the future development of new devices and applications based on these materials.

Boron-doped coronenes with high redox potential for organic positive electrodes in lithium-ion batteries: a first-principles density functional theory modeling study

2018 ◽  
Vol 6 (21) ◽  
pp. 10111-10120 ◽  
Author(s):  
Yuntong Zhu ◽  
Ki Chul Kim ◽  
Seung Soon Jang
Keyword(s):  
Lithium Ion Batteries ◽  
Density Functional ◽  
Electrode Materials ◽  
Chemical Properties ◽  
Lithium Ion ◽  
Functional Theory ◽  
Positive Electrodes ◽  
Boron Doped ◽  
Physical And Chemical ◽  
And Chemical Properties

Boron-doped coronenes are attractive as promising positive electrode materials for lithium-ion batteries due to the unique physical and chemical properties of coronene.

Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n = 2–15): a density functional theory investigation

2017 ◽  
Vol 19 (23) ◽  
pp. 15484-15502 ◽  
Author(s):  
Anderson S. Chaves ◽  
Maurício J. Piotrowski ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Metal Clusters ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Transition Metal Clusters ◽  
Functional Theory ◽  
Physical And Chemical ◽  
And Chemical Properties

Subnanometric transition-metal (TM) clusters have attracted great attention due to their unexpected physical and chemical properties, leastwise compared to their bulk counterparts.

scholarly journals Physical and chemical properties of Cu(i) compounds with O and/or H

2017 ◽  
Vol 46 (2) ◽  
pp. 529-538 ◽  
Author(s):  
Yunguo Li ◽  
Pavel A. Korzhavyi
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Ab Initio ◽  
Chemical Bonding ◽  
Density Functional ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Functional Theory ◽  
Physical And Chemical ◽  
And Chemical Properties

The electronic structure and chemical bonding of Cu(i) compounds with O and/or H are investigated using ab initio calculations based on density functional theory.

ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds

2018 ◽  
Vol 74 (6) ◽  
pp. 628-642 ◽  
Author(s):  
Dejan Zagorac ◽  
Jelena Zagorac ◽  
J. Christian Schön ◽  
Nemanja Stojanović ◽  
Branko Matović
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Local Density ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Density Approximation ◽  
New Materials ◽  
Functional Theory ◽  
Physical And Chemical ◽  
And Chemical Properties

The range of feasible ZnO/ZnS polytypes has been explored, predicting alternative structural arrangements compared with previously suggested or observed structural forms of ZnO/ZnS compounds, including bulk crystal structures, various nanostructures, heterostructures and heterojunctions. All calculations were performed ab initio using density functional theory–local density approximation and hybrid Heyd–Scuseria–Ernzerhof functionals. Specifically, pure ZnO and ZnS compounds and mixed ZnO1–x S x compounds (x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66 and 0.75) are investigated and a multitude of possible stable polytypes for ZnO/ZnS compounds creating new possibilities for synthesis of new materials with improved physical and chemical properties are identified.

The Nature of S-N Bonding in Sulfonamides and Related Compounds: Insights into π-Bonding Contributions from Sulfur K-Edge XAS

2020 ◽  
Author(s):  
Tulin Okbinoglu ◽  
Pierre Kennepohl
Keyword(s):  
Density Functional ◽  
Chemical Properties ◽  
Functional Theory ◽  
Rotational Barriers ◽  
Td Dft ◽  
Nitrogen Bonds ◽  
X Ray Absorption ◽  
Related Compounds ◽  
And Chemical Properties

Molecules containing sulfur-nitrogen bonds, like sulfonamides, have long been of interest due to their many uses and chemical properties. Understanding the factors that cause sulfonamide reactivity is important, yet their continues to be controversy regarding the relevance of S-N π bonding in describing these species. In this paper, we use sulfur K-edge x-ray absorption spectroscopy (XAS) in conjunction with density functional theory (DFT) to explore the role of S<sub>3p</sub> contributions to π-bonding in sulfonamides, sulfinamides and sulfenamides. We explore the nature of electron distribution of the sulfur atom and its nearest neighbors and extend the scope to explore the effects on rotational barriers along the sulfur-nitrogen axis. The experimental XAS data together with TD-DFT calculations confirm that sulfonamides, and the other sulfinated amides in this series, have essentially no S-N π bonding involving S<sub>3p</sub> contributions and that electron repulsion and is the dominant force that affect rotational barriers.

scholarly journals Novel acridine-based thiosemicarbazones as ‘turn-on' chemosensors for selective recognition of fluoride anion: a spectroscopic and theoretical study

2018 ◽  
Vol 5 (7) ◽  
pp. 180646 ◽  
Author(s):  
Ibanga Okon Isaac ◽  
Iqra Munir ◽  
Mariya al-Rashida ◽  
Syed Abid Ali ◽  
Zahid Shafiq ◽  
...  
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Fluoride Anion ◽  
Metal Fluoride ◽  
Visible Absorption ◽  
Functional Theory ◽  
H Nmr ◽  
Tetrabutylammonium Fluoride ◽  
Uv Visible ◽  
Nickel Fluoride

New thiosemicarbazide-linked acridines 3a–c were prepared and investigated as chemosensors for the detection of biologically and environmentally important anions. The compounds 3a–c were found selective for fluoride (F − ) with no affinity for other anions, i.e. − OAc, Br − , I − , HSO 4 − , SO 4 2− , PO 4 3− , ClO 3 − , ClO 4 − , CN − and SCN − . Further, upon the gradual addition of a fluoride anion (F − ) source (tetrabutylammonium fluoride), a well-defined change in colour of the solution of probes 3a–c was observed. The anion-sensing process was studied in detail via UV–visible absorption, fluorescence and 1 H-NMR experiments. Moreover, during the synthesis of acridine probes 3a–c nickel fluoride (NiF 2 ), a rarely explored transition metal fluoride salt, was used as the catalyst. Theoretical studies via density functional theory were also carried out to further investigate the sensing and anion (F − ) selectivity pattern of these probes.

scholarly journals Sulfur Versus Nitrogen Chelation in C-H Activation: Cobalt(III)-Catalyzed Unsymmetrical Double Annulation of Thioamides

2021 ◽  
Author(s):  
Majji Shankar ◽  
Arijit Saha ◽  
Somratan Sau ◽  
Arghadip Ghosh ◽  
Vincent Gandon ◽  
...  
Keyword(s):  
Density Functional ◽  
Chemical Space ◽  
Photophysical Properties ◽  
Structural Diversity ◽  
One Pot ◽  
Functional Theory ◽  
Biologically Relevant ◽  
Drug Candidates ◽  
Isoquinoline Derivatives ◽  
First Time

An unconventional cobalt(III)-catalyzed one-pot domino double annulation of aryl thioamides with unactivated alkynes is presented. Sulfur (S), nitrogen (N), and o,o'-C-H bonds of aryl thioamides are involved in this reaction, enabling access to rare 6,6-fused thiopyrano-isoquinoline derivatives. A reverse ‘S’ coordination over more conventional ‘N’ coordination of thioamides to Co-catalyst specifically regulates the formation of four [C-C and C-S at first and then C-N and C-C] bonds in a single operation, a concept which is uncovered for the first time. The power of the N-masked methyl phenyl sulfoximine (MPS) directing group in this annulation sequence is established. The transformation is successfully developed, building a novel chemical space of structural diversity (56 examples). In addition, late-stage annulation of biologically relevant motifs and drug candidates are disclosed (17 examples). Preliminary photophysical properties of thiopyrano-isoquinoline derivatives are discussed. Density functional theory (DFT) studies authenticate the participation of a unique 6p-electrocyclization of a 7-membered S-chelated cobaltacycle in the annulation process.<br>

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