scholarly journals Synthesis, Structure, and Photophysical Properties of Yellow-Green and Blue Photoluminescent Dinuclear and Octanuclear Copper(I) Iodide Complexes with a Disilanylene-Bridged Bispyridine Ligand

Molecules ◽  
2021 ◽  
Vol 26 (22) ◽  
pp. 6852
Author(s):  
Toyotaka Nakae ◽  
Hiroto Miyabe ◽  
Masaki Nishio ◽  
Teppei Yamada ◽  
Yoshinori Yamanoi
Keyword(s):  
Density Functional ◽  
Crystal Packing ◽  
Photophysical Properties ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray ◽  
Luminescence Efficiency ◽  
Π Stacking ◽  
The Density Functional Theory ◽  
The Difference

The synthesis, structural, and photophysical investigations of CuI complexes with a disilanylene-bridged bispyridine ligand 1 are herein presented. Dinuclear (2) and ladder-like (3) octanuclear copper(I) complexes were straightforwardly prepared by exactly controlling the ratio of CuI/ligand 1. Single-crystal X-ray analysis confirmed that dinuclear complex 2 had no apparent π…π stacking whereas octanuclear complex 3 had π…π stacking in the crystal packing. In the solid state, the complexes display yellow-green (λem = 519 nm, Φ = 0.60, τ = 11 µs, 2) and blue (λem = 478 nm, Φ = 0.04, τ = 2.6 µs, 3) phosphorescence, respectively. The density functional theory calculations validate the differences in their optical properties. The difference in the luminescence efficiency between 2 and 3 is attributed to the presence of π…π stacking and the different luminescence processes.

Phenanthro[9,10-a]corannulene by one-step annulative π-extension of corannulene

2017 ◽  
Vol 95 (3) ◽  
pp. 329-333 ◽  
Author(s):  
Kenta Kato ◽  
Yasutomo Segawa ◽  
Kenichiro Itami
Keyword(s):  
Crystal Structure ◽  
Density Functional ◽  
Photophysical Properties ◽  
Coupling Reaction ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray ◽  
Palladium Catalyzed ◽  
One Step ◽  
The One

The one-step π-extension of corannulene was achieved using a palladium-catalyzed C–H coupling reaction. The X-ray crystal structure and photophysical properties of the thus formed phenanthro[9,10-a]corannulene (1) were investigated, and the structural properties of 1 were examined by density functional theory calculations. In contrast to dibenzo[g,p]chrysene, the most stable structure of 1 was a butterfly-shaped structure, resulting from the bowl-shaped distortion of the corannulene moiety.

scholarly journals Structural and Photophysical Properties of 2,1,3-Benzothiadiazole-Based Phosph(III)azane and Its Complexes

Molecules ◽  
2020 ◽  
Vol 25 (10) ◽  
pp. 2428 ◽  
Author(s):  
Radmir Khisamov ◽  
Taisiya Sukhikh ◽  
Denis Bashirov ◽  
Alexey Ryadun ◽  
Sergey Konchenko
Keyword(s):  
Density Functional Theory ◽  
Diffraction Analysis ◽  
Coordination Compounds ◽  
Density Functional ◽  
Photophysical Properties ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Internal Cavities

Here we describe the synthesis of a novel N,N’-bis(2,1,3-benzothiadiazol-4-yl)-1-phenylphosphanediamine (H2L) and its zinc (II) and copper (I) coordination compounds [Zn2L2]·nC7H8 (1·nC7H8), [Zn2(H2L)2Cl4]·nC7H8 (2·nC7H8), and [Cu(H2L)Cl]n·nTHF (3·THF). According to single crystal X-ray diffraction analysis, H2L ligand and its deprotonated species exhibit different coordination modes. An interesting isomerism is observed for the complexes [Zn2(H2L)2Cl4] (2a and 2b) that differ by the arrangement of H2L. Both complexes possess internal cavities capable of incorporating toluene molecules. Upon toluene release, the geometry of 2b changes substantially, while that of 2a changes slightly. Due to the diverse structures, the compounds 1–3 reveal different photophysical properties. These results are discussed based on previously reported studies and DFT (density functional theory) calculations.

Interplay of noncovalent interactions in antiseptic quaternary ammonium surfactant Miramistin

2019 ◽  
Vol 75 (4) ◽  
pp. 402-411 ◽  
Author(s):  
Fedor M. Dolgushin ◽  
Alexander S. Goloveshkin ◽  
Ivan V. Ananyev ◽  
Svetlana V. Osintseva ◽  
Yury V. Torubaev ◽  
...  
Keyword(s):  
Density Functional ◽  
Crystal Packing ◽  
Noncovalent Interactions ◽  
Density Functional Theory Calculations ◽  
Head Group ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Alkyl Tail ◽  
Chloride Monohydrate

The molecular and crystal structure of the widely used antiseptic benzyldimethyl{3-[(1-oxotetradecyl)amino]propyl}ammonium chloride monohydrate (Miramistin, MR), C26H47N2O+·Cl−·H2O, was determined by a single-crystal X-ray diffraction study and analyzed in the framework of the QTAIM (quantum theory of atoms in molecules) approach using both periodic and molecular DFT (density functional theory) calculations. The various noncovalent intermolecular interactions of different strengths were found to be realized in the hydrophilic parts of the crystal packing (i.e. O—H...Cl, N—H...Cl, C—H...Cl, C—H...O and C—H...π). The hydrophobic parts are built up exclusively by van der Waals H...H contacts. Quantification of the interaction energies using calculated electron-density distribution revealed that the total energy of the contacts within the hydrophilic and hydrophobic regions are comparable in value. The organic MR cation adopts the bent conformation with the head group tilted back to the long-chain alkyl tail in both the crystalline and the isolated state due to stabilization of this geometry by several intramolecular C—H...π, C—H...N and H...H interactions. This conformation preference is hypothesized to play an important role in the interaction of MR with biomembranes.

scholarly journals Chalcogen Bond versus Weak Hydrogen Bond: Changing Contributions in Determining the Crystal Packing of [1,2,5]-Chalcogenadiazole-Fused Tetracyanonaphthoquinodimethanes

2021 ◽  
Vol 03 (02) ◽  
pp. 090-096
Author(s):  
Yusuke Ishigaki ◽  
Kota Asai ◽  
Takuya Shimajiri ◽  
Tomoyuki Akutagawa ◽  
Takanori Fukushima ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Density Functional ◽  
Molecular Design ◽  
Crystal Packing ◽  
Cyano Group ◽  
Density Functional Theory Calculations ◽  
Weak Hydrogen Bond ◽  
Functional Theory ◽  
Chalcogen Bond ◽  
Thiadiazole Ring

The crystal structures of a series of tetracyanonaphthoquinodimethanes fused with a selenadiazole or thiadiazole ring revealed that their molecular packing is determined mainly by two intermolecular interactions: chalcogen bond (ChB) and weak hydrogen bond (WHB). ChB between Se and a cyano group dictates the packing of selenadiazole derivatives, whereas the S-based ChB is much weaker and competes with WHB in thiadiazole analogues. This difference can be explained by different electrostatic potentials as revealed by density functional theory calculations. A proper molecular design that weakens WHB can change the contribution of ChB in determining the crystal packing of thiadiazole derivatives.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals Synthesis, Mass Spectroscopy Detection, and Density Functional Theory Investigations of the Gd Endohedral Complexes of C82 Fullerenols

Computation ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 58
Author(s):  
Anastasia A. Shakirova ◽  
Felix N. Tomilin ◽  
Vladimir A. Pomogaev ◽  
Natalia G. Vnukova ◽  
Grigory N. Churilov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Mass Spectrometry Analysis ◽  
Structure And Properties ◽  
Functional Theory ◽  
Endohedral Complexes ◽  
Spectrometry Analysis ◽  
The Density Functional Theory ◽  
Atomic And Electronic Structure

Gd endohedral complexes of C82 fullerenols were synthesized and mass spectrometry analysis of their composition was carried out. It was established that the synthesis yields a series of fullerenols Gd@C82Ox(OH)y (x = 0, 3; y = 8, 16, 24, 36, 44). The atomic and electronic structure and properties of the synthesized fullerenols were investigated using the density functional theory calculations. It was shown that the presence of endohedral gadolinium increases the reactivity of fullerenols. It is proposed that the high-spin endohedral fullerenols are promising candidates for application in magnetic resonance imaging.

Wechselwirkungen in Molekülkristallen, 166 [1, 2]. Polyiod-Moleküle I2C=CI2, (IC)4S, (IC)4NH, (IC)4N-CH3 und HCI3: Strukturbestimmung nach Kristallzüchtung oder durch Dichtefunktionaltheorie-Berechnung / Interaction in Molecular Crystals, 166 [1, 2], Polyiodo Molecules I2C=CI2, (IC)4S, (IC)4 NH, (IC)4N-CH and HCI3: Structure Determination Following Crystallization or by Density Functional Theory Calculation

2001 ◽  
Vol 56 (1) ◽  
pp. 13-24 ◽  
Author(s):  
Hans Bock ◽  
Sven Holl ◽  
Volker Krenzel
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Crystal Packing ◽  
Density Functional Theory Calculation ◽  
Density Functional Theory Calculations ◽  
Structural Data ◽  
Basis Sets ◽  
Functional Theory ◽  
Donor Acceptor ◽  
Density Functional Theory Optimization

Abstract The structures of tri-and tetraiodo-substituted carbon compounds are determined either expe­rimentally by X-Ray Structure Analysis or, because crystallization of tetraiodothiophene could not be achieved, approximated by Density Functional Theory optimization of structural data from a donor/acceptor complex. The structures show noteworthy details such as a second po­lymorph of tetraiodoethene crystallized by sublimation or herringbone crystal packing patterns of tetraiodopyrrole derivatives. All molecular geometries are discussed and compared based on relativistic density functional theory calculations with 6 -31G* basis sets including iodine pseudopotentials. They reproduce even finer structural details due to van der Waals repulsion of the bulky iodo substituents. Natural Bond Orbital (NBO) charge distributions suggest positive partial charges at all iodine centers with the strongest polarization Cδ㊀ → Iδ㊉ in HCI3, which contains well over 97% iodine.

Theoretical study of SnS2 encapsulated in Graphene as a promising anode material for K−ion batteries

2021 ◽  
Author(s):  
Xuxin Kang ◽  
Wei Xu ◽  
Xiangmei Duan
Keyword(s):  
Anode Material ◽  
Density Functional ◽  
Open Circuit Voltage ◽  
Electronic Conductivity ◽  
Density Functional Theory Calculations ◽  
Rechargeable Batteries ◽  
Open Circuit ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Low K

Abstract Rechargeable batteries with superior electronic conductivity, large capacity, low diffusion barriers and moderate open circuit voltage have attracted amount attention. Due to abundant resources and safety, as well as the high voltage and energy density, potassium ion batteries (KIBs) could be an ideal alternative to next−generation of rechargeable batteries. Based on the density functional theory calculations, we find that the SnS2 monolayer expands greatly during the potassiumization, which limits its practical application. The construction of graphene/SnS2/graphene (G/SnS2/G) heterojunction effectively prevents SnS2 sheet from deformation, and enhances the electronic conductivity. Moreover, the G/SnS2/G has not only a high theoretical special capacity of 680 mAh/g, but an ultra−low K diffusion barrier (0.08 eV) and an average open circuit voltage (0.22 V). Our results predict that the G/SnS2/G heterostructure could be used as a promising anode material for KIBs.

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