Synthesis, Structural Characterisation, DFT Studies, and Spectroscopic Properties of Copper(I) Complexes with Extended C–H⋅⋅⋅π Interactions

2016 ◽  
Vol 69 (8) ◽  
pp. 826 ◽  
Author(s):  
Ting-Hong Huang ◽  
Jia-Qin Liu ◽  
Hu Yang ◽  
Bin Zhao ◽  
Jianping Shang
Keyword(s):  
Structural Analysis ◽  
Density Of States ◽  
Emission Spectra ◽  
Spectroscopic Properties ◽  
Partial Density ◽  
Energy Bands ◽  
Structural Characterisation ◽  
Π Interactions ◽  
Vis Spectroscopy ◽  
Crystal Structural

Two new CuI compexes, [Cu(phen)(PPh2(o-C6H4CHO))2](BF4)2 (1) and [Cu2(4,4′-bipy)(phen)2(PPh2(o-C6H4CHO))2](BF4)2·2CH3CN (2) (4,4′-bipy = 4,4′-bipyridine, PPh2(o-C6H4CHO) = o-(diphenylphosphino)benzaldehyde), have been synthesised and characterised by IR and UV-vis spectroscopy and X-ray crystal structural analysis. Structural analysis shows that the crystal structure of 1 contains 1D infinite chains formed by intermolecular C–H⋯π interactions, and the ordered-layer-lattice BF4– are located between the chains. For 2, intermolecular C–H⋯π and π⋯π interactions lead to the construction of 1D supramolecular arrays and 2D networks, and the ordered-layer-lattice CH3CN and BF4– are located between these networks. Density of states (DOS) and partial density of states (PDOS) studies indicate that the constitution of energy bands might be related to the change of ligands, with PPh2(o-C6H4CHO) showing the largest contributions to the HOMO of 2 and LUMO of 1. The UV-vis absorption spectra of 1 and 2 reveal that the absorption spectrum of 2 is red-shifted compared with 1. Moreover, the emission spectra of 1 and 2 in acetonitrile are also observed in the region of 480–700 nm.

Synthesis, Structural Characterisation, and Spectroscopic Properties of Copper(I) Complexes and their Applications to Dye-Sensitised Solar Cells

2015 ◽  
Vol 68 (7) ◽  
pp. 1144 ◽  
Author(s):  
Ting-Hong Huang ◽  
Jie Yan ◽  
Ye-Feng Liu ◽  
Yun-Tao Xie ◽  
Chen Jia
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Spectroscopic Properties ◽  
Crystal Structure Analysis ◽  
Acetonitrile Solution ◽  
Structural Characterisation ◽  
Π Interactions ◽  
Ligand Charge Transfer ◽  
11B Nmr ◽  
Supramolecular Networks

Based on the ligand 1,4-bis(2-(diphenylphophino)benzylideneamino)benzene (pbb), two complexes, [Cu2(pbb)(2,2′-bipyridine)2](BF4)2 (1) and [Cu2(pbb)(phen)2](BF4)2 (2), have been prepared and characterised by IR, 1H NMR, 31P NMR, 19F NMR, and 11B NMR spectroscopy and X-ray crystal structure analysis. Structural analysis reveals that complexes 1 and 2 contain 1D infinite chains and 2D supramolecular networks constructed by C–H···π and π···π interactions, and an ordered-layer-lattice of BF4– is located between these 2D networks. The results show that C–H···π and π···π interactions play an important role in the formation of 2D supramolecular networks. The UV-vis absorption peaks of complexes 1 and 2 display intraligand charge transfer and metal to ligand charge transfer (MLCT) absorption. Complexes 1 and 2 display efficient luminescent emission assigned to MLCT excited states, and the maximum emissions of these complexes in acetonitrile solution are different from those of the solid-state samples. In addition, complexes 1 and 2 have been exploited as sensitisers in dye-sensitised solar cells, and efficiencies are also observed.

A Method of Incorporating the Composition into the Calculation of the Si Kβ X-ray Emission Spectrum of the SiO2 — CaO Binary Glass with the DV-X α Molecular Orbital Calculation

1999 ◽  
Vol 579 ◽  
Author(s):  
M. Morishita ◽  
K. Koyama ◽  
T. Kikko
Keyword(s):  
Molecular Orbital ◽  
Density Of States ◽  
Present Method ◽  
Emission Spectra ◽  
Molecular Orbital Calculation ◽  
Partial Density ◽  
Oxide Content ◽  
X Ray ◽  
Binary Glass ◽  
Ionic Configuration

ABSTRACTSi KB X-ray emission spectra of SiO2—CaO binary glasses simulated with the DV-X α molecular orbital calculation were compared with ones measured by EPMA. The composition of the glass has been incorporated in the calculation of the Si 3p partial density of states (PDOS). The Si 3p PDOS, as a function of the CaO content, agreed well with the measured Si Kβ X-ray emission spectra of the 62.4mol%SiO2 – 37.6mol%CaO and 43.3mol%SiO2 – 56.7mol%CaO binary glasses. The present method was found to provide a very useful means of clarifying the change in the ionic configuration of the glass with the metal oxide content.

scholarly journals A Newly Developed Dispersive Interaction Approach, DFT-D3, To The Three-Dimensional Topological Host Material Sb2Te3

2021 ◽  
Author(s):  
Nishant Shukla ◽  
Pawan Chetri ◽  
Gazi A. Ahmed
Keyword(s):  
Density Of States ◽  
Lattice Structure ◽  
Three Dimensional ◽  
Surface States ◽  
Partial Density ◽  
Total Density ◽  
Energy Bands ◽  
Layered Semiconductor ◽  
Interaction Approach ◽  
Quantum Espresso

Abstract Antimony Telluride (Sb2Te3), a topological insulator is a layered semiconductor material with hexagonal unit cell similar to graphene. The characteristic presence of their conducting edges or surfaces with self-induced protection, promise for remarkable future applications. In this exertion based on the first principle approach, the structural and electronic properties of Sb2Te3 compound have been investigated for both without and with spin orbit coupling (SOC). Lattice structure, band structure, total density of states (TDOS), partial density of states (PDOS), energy bands of surface states are determined within Quantum Espresso simulation package. Furthermore, dispersive interactions, induced due to the presence of van-der-Waals forces have also been taken care of. The newly developed method of DFT-D3 has been incorporated for accurate predictions of band gap and lattice parameters. A proficient model, The Slab Model, has been used to observe the presence of single Dirac cone on the surface. To our knowledge, our theoretical investigations are valid and are found to be congruous with the observed data.

scholarly journals Structural, Electronic and Magnetic Properties of Defected Water Adsorbed Single-Layer MoS2

2021 ◽  
Vol 26 (1) ◽  
pp. 43-50
Author(s):  
Hari Krishna Neupane ◽  
Narayan Prasad Adhikari
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Density Of States ◽  
Density Functional ◽  
Single Layer ◽  
Vacancy Defect ◽  
Partial Density ◽  
Energy Bands ◽  
Vacancy Defects ◽  
Electronic And Magnetic Properties

Water adsorbed in MoS2 (wad-MoS2), 1S atom vacancy defect in wad-MoS2 (1S-wad-MoS2), 2S atoms vacancy defects in wad-MoS2 (2S-wad-MoS2), and 1Mo atom vacancy defect in wad-MoS2 (Mo-wad-MoS2) materials were constructed, and their structural, electronic, and magnetic properties were studied by spin-polarized density functional theory (DFT) based first-principles calculations. The wad-MoS2, 1S-wad-MoS2, 2S-wad-MoS2, and Mo-wad-MoS2 materials were found stable. From band structure calculations, wad-MoS2, 1S-wad-MoS2 and 2S-wad-MoS2 materials open energy bandgap of values 1.19 eV, 0.65 eV and 0.38 eV respectively. Also, it was found that the conductivity strength of the material increases with an increase in the concentration of S atom vacancy defects in the structure. On the other hand, the Mo-wad-MoS2 material has metallic properties because energy bands of electrons crossed the Fermi energy level in the band structure. For the investigation of magnetic properties, the density of states (DoS) and partial density of states (PDoS) calculations were used and found that wad-MoS2, 1S-wad-MoS2, and 2S-wad-MoS2 are non-magnetic materials, while Mo-wad-MoS2 is a magnetic material. The total magnetic moment of Mo-wad-MoS2 has a value of 2.66 µB/cell, due to the arrangement of unpaired up-spin and down-spin of electrons in 3s & 3p orbitals of S atoms; and 4p, 4d & 5s orbitals of Mo atoms in the material.

scholarly journals Influence of Calcination Temperature on Crystal Growth and Optical Characteristics of Eu3+ Doped ZnO/Zn2SiO4 Composites Fabricated via Simple Thermal Treatment Method

Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 115
Author(s):  
Suhail Huzaifa Jaafar ◽  
Mohd Hafiz Mohd Zaid ◽  
Khamirul Amin Matori ◽  
Sidek Hj. Ab Aziz ◽  
Halimah Mohamed Kamari ◽  
...  
Keyword(s):  
Thermal Treatment ◽  
Band Gap ◽  
Calcination Temperature ◽  
Emission Intensity ◽  
Emission Spectra ◽  
Treatment Method ◽  
Absorption Bands ◽  
Vis Spectroscopy ◽  
Doped Zno ◽  
Zno Crystal

This research paper proposes the usage of a simple thermal treatment method to synthesis the pure and Eu3+ doped ZnO/Zn2SiO4 based composites which undergo calcination process at different temperatures. The effect of calcination temperatures on the structural, morphological, and optical properties of ZnO/Zn2SiO4 based composites have been studied. The XRD analysis shows the existence of two major phases which are ZnO and Zn2SiO4 crystals and supported by the finding in the FT-IR. The FESEM micrograph further confirms the existence of both ZnO and Zn2SiO4 crystal phases, with progress in the calcination temperature around 700–800 °C which affects the existence of the necking-like shape particle. Absorption humps discovered through UV-Vis spectroscopy revealed that at the higher calcination temperature effects for higher absorption intensity while absorption bands can be seen at below 400 nm with dropping of absorption bands at 370–375 nm. Two types of band gap can be seen from the energy band gap analysis which occurs from ZnO crystal and Zn2SiO4 crystal progress. It is also discovered that for Eu3+ doped ZnO/Zn2SiO4 composites, the Zn2SiO4 crystal (5.11–4.71 eV) has a higher band gap compared to the ZnO crystal (3.271–4.07 eV). While, for the photoluminescence study, excited at 400 nm, the emission spectra of Eu3+ doped ZnO/Zn2SiO4 revealed higher emission intensity compared to pure ZnO/Zn2SiO4 with higher calcination temperature exhibit higher emission intensity at 615 nm with 700 °C being the optimum temperature. The emission spectra also show that the calcination temperature contributed to enhancing the emission intensity.

scholarly journals Probing LaMO3 Metal and Oxygen Partial Density of States Using X-ray Emission, Absorption, and Photoelectron Spectroscopy

2015 ◽  
Vol 119 (4) ◽  
pp. 2063-2072 ◽  
Author(s):  
Wesley T. Hong ◽  
Kelsey A. Stoerzinger ◽  
Brian Moritz ◽  
Thomas P. Devereaux ◽  
Wanli Yang ◽  
...  
Keyword(s):  
Density Of States ◽  
Photoelectron Spectroscopy ◽  
Partial Density ◽  
X Ray ◽  
Partial Density Of States

ELECTRON STRUCTURE INVESTIGATIONS OF InGaP/GaAs(100) HETEROSTRUCTURES WITH InP QUANTUM DOTS

2007 ◽  
Vol 06 (03n04) ◽  
pp. 215-219
Author(s):  
E. P. DOMASHEVSKAYA ◽  
V. A. TEREKHOV ◽  
V. M. KASHKAROV ◽  
S. YU. TURISHCHEV ◽  
S. L. MOLODTSOV ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Emission Spectra ◽  
Luminescence Spectra ◽  
Partial Density ◽  
Edge Structure ◽  
X Ray ◽  
Metal Organic ◽  
Structure Investigations ◽  
First Time ◽  
Inp Quantum Dots

Ultrasoft X-ray emission spectra (USXES) and X-ray absorption near-edge structure (XANES) spectra with the use of synchrotron radiation in the range of P L2,3-edges were obtained for the first time for nanostructures with InP quantum dots grown on GaAs 〈100〉 substrates by vapor-phase epitaxy from metal–organic compounds. These spectra represent local partial density of states in the valence and conduction bands. The additional XANES peak is detected; its intensity depends on the number of monolayers forming quantum dots. Assumptions are made on the band-to-band origin of luminescence spectra in the studied nanostructures.

Systhesis, Characterization and Spectroscopic Properties of (2E,6E)-2,6-Bis(2,3,4-tri-methoxy-benzylidene)cyclohexanone

2011 ◽  
Vol 396-398 ◽  
pp. 2338-2341
Author(s):  
Xing Chuan Wei ◽  
Zhi Li Liu ◽  
Kun Zhang ◽  
Zhi Yun Du ◽  
Xi Zheng
Keyword(s):  
Crystal Structure ◽  
Acetic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Spectroscopic Properties ◽  
Spectral Studies ◽  
Double Bonds ◽  
X Ray ◽  
Π Interactions ◽  
X Ray Crystallography

In this paper, (2E,6E)-2,6-Bis(2,3,4-tri-methoxy -benzylidene)cyclohexanone (omitted as tmbcho) (1) was obtained by the reaction of acetic acid, tetrahydrofuran, cyclohexanone and 2,3,4-tri-methoxy-benzaldehyde. Three non-classic hydrogen bonds were observed in the compound. X-ray crystallography shows that the crystal structure is stabilized by intermolecular C-H•••π interactions and it contains plenty of conjugated double bonds. The title compound was characterized by UV-vis and fluorescent spectral studies.

Investigation on the Spectroscopic Properties of Yb3+-doped Phosphate Glass

2011 ◽  
Vol 335-336 ◽  
pp. 1035-1038
Author(s):  
Qi Sang ◽  
Shao Jun Wang ◽  
Xue Rong Wang ◽  
Jing Wen Lu
Keyword(s):  
Cross Section ◽  
Spectral Properties ◽  
Emission Cross Section ◽  
Emission Spectra ◽  
Spectroscopic Properties ◽  
Pump Intensity ◽  
Doping Content ◽  
Performance Parameters ◽  
Particle Count ◽  
Laser Glass

A series of the Yb3+ -doped phosphate laser glass have been prepared under high temperature and different doping content and the fluorescence and absorption spectrum is observed, respectively. The influences of the Yb3+ -doped content on the spectral properties of the glass are analyzed and the optimal mole fraction is 4 %. The emission cross-section and fluorescent lifetime is calculated with McCumber theory. Furthermore, the integrated absorption cross-section, the full width at half maximum of the emission spectra and the laser performance parameters such as least particle count, saturation pump intensity and lowest pump intensity of Yb3+ -doped laser glass is calculated.

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