Emergence of Charge-Transfer-to-Solvent Band in the Absorption Spectra of Hydrogen Halides on Ice Nanoparticles: Spectroscopic Evidence for Acidic Dissociation

2008 ◽  
Vol 112 (24) ◽  
pp. 5344-5353 ◽  
Author(s):  
Milan Ončák ◽  
Petr Slavíček ◽  
Viktoriya Poterya ◽  
Michal Fárník ◽  
Udo Buck
Keyword(s):  
Charge Transfer ◽  
Absorption Spectra ◽  
Hydrogen Halides ◽  
Acidic Dissociation ◽  
Spectroscopic Evidence

scholarly journals Энергетический спектр и оптическое поглощение эндоэдральных комплексов Er-=SUB=-2-=/SUB=-C-=SUB=-2-=/SUB=-@C-=SUB=-90-=/SUB=- на основе изомеров N 21 и N 44

2021 ◽  
Vol 129 (9) ◽  
pp. 1111
Author(s):  
А.И. Мурзашев ◽  
А.П. Жуманазаров ◽  
М.Ю. Кокурин
Keyword(s):  
Experimental Data ◽  
Charge Transfer ◽  
Optical Absorption ◽  
Absorption Spectra ◽  
Coulomb Interaction ◽  
Energy Spectra ◽  
Optical Absorption Spectra ◽  
Endohedral Complexes

The article simulates the optical absorption spectra (OAS) of endohedral complexes Er2C2 @ C90 based on isomers No. 44 (C2) No. 21 (C1) of fullerene C90. For this purpose, the energy spectra of the indicated isomers have been calculated. The calculation was carried out within the framework of two models. Within the framework of the first model, which is traditional, only hops of π-electrons from site to site were taken into account (the integral of hopping to the nearest sites B ~ -2.6 eV). Within the framework of the second model, developed in a series of our works [1-5], in addition to hopping from site to site (the integral of hopping to the nearest sites B ~ -1.0 eV), the intrasite Coulomb interaction (ICCI) of π-electrons was also taken into account (the integral of the Coulomb interaction U ~ 7.0 eV). Comparison of the OSS curves obtained by us with the experimental data [5] convincingly indicates that the second model adequately describes the OSS of the endohedral Er2C2 @ C90 complexes based on the investigated isomers. The magnitude of charge transfer from the Er2C2 system to the fullerene shell turned out to be -4e.

scholarly journals Cation Sensing Capabilities of A Nitrophenyl Cinnamaldehyde Derivative

Molekul ◽  
2020 ◽  
Vol 15 (3) ◽  
pp. 191
Author(s):  
Venty Suryanti ◽  
Fajar Rakhman Wibowo ◽  
Ahmad Marzuki ◽  
Meiyanti Ratna Kumala Sari
Keyword(s):  
Charge Transfer ◽  
Organic Compound ◽  
Charge Density ◽  
Absorption Spectra ◽  
Color Change ◽  
Metal Cations ◽  
Colorimetric Sensing ◽  
Color Changes ◽  
Ligand Charge Transfer ◽  
Cation Sensing

The cationic chemosensor based on organic compound bearing an aminophenol moiety as a receptor for metal analyte and a cinnamaldehyde moiety as chromophoric fragment has been developed. In this work, we report the colorimetric sensing of nitrophenyl cinnamaldehyde derivative, namely methyl-3-(2-hidroxy-5-nitrophenyl amino)-3-phenylpropanoate, towards a variety of metal cations, such as Cu2+, Fe3+, Ni2+ and Zn2+. The cation sensing abilities of the sensor were observed for Cu2+and Fe3+ with a color change from colorless to pink and faint yellow, respectively, The characteristic UV-Vis spectra changes were observed upon addition of Cu2+and Fe3+ cations. The hypsochromic absorption spectra shifts were obtained, indicating the cations and sensor complexations had formed. A metal-to-ligand-charge-transfer (MLCT) had occurred and the charge density of the sensor changed resulting in appearance of new absorption peaks in the UV-Vis spectra and color changes of the sensor solution upon addition of the Cu2+and Fe3+.  

scholarly journals Локализованные экситоны в спектре оптического поглощения оксида цинка, легированного марганцем

2019 ◽  
Vol 61 (5) ◽  
pp. 817
Author(s):  
В.И. Соколов ◽  
Н.Б. Груздев ◽  
В.А. Важенин ◽  
А.В. Фокин ◽  
А.В. Дружинин
Keyword(s):  
Zinc Oxide ◽  
Charge Transfer ◽  
Absorption Band ◽  
Optical Absorption ◽  
Absorption Spectra ◽  
Polarized Light ◽  
Threshold Energy ◽  
Impurity Absorption ◽  
Charge Transfer Transitions ◽  
Long Time

AbstractThe results of the study of optical absorption and EPR signals of single crystals of zinc oxide doped with manganese are presented. A broad impurity absorption band with the threshold energy about 2.1 eV, which was treated as a result of charge transfer transitions, has been observed for a long time in ZnO : Mn absorption spectra. In absorption spectra of a polarized light at 4.2 and 77.3 K, we first detected several lines of different intensity in a 1.877–1.936 eV range of energies of the light quanta. The observed lines are attributed to a donor exciton [( d ^5 + h ) e ] that emerges as a result of the Coulomb binding a free s electron and a hole, which is localized on p – d hybridized states. The EPR spectra of Mn^2+ ion signals, when corresponding to the impurity absorption band exposed to light, are found to be not photosensitive. The obtained results indicate that the ZnO : Mn impurity absorption is due to transitions from antibonding p – d hybridized DBH states to the conduction band.

Absorption spectra of field-generated cation radical in triphenyldiamine film: Lack of intervalence-charge transfer band

2010 ◽  
Vol 485 (1-3) ◽  
pp. 100-103 ◽  
Author(s):  
Yutaka Harima ◽  
Yasushi Ishiguro ◽  
Youhei Fujikawa ◽  
Takahiro Hashiguchi ◽  
Kenji Komaguchi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Absorption Spectra ◽  
Charge Transfer Band ◽  
Cation Radical ◽  
Intervalence Charge Transfer

Molecular Packing-Dependent Exciton and Polariton Dynamics in Anthradithiophene Organic Crystals

MRS Advances ◽  
2018 ◽  
Vol 3 (59) ◽  
pp. 3465-3470 ◽  
Author(s):  
Jonathan D B Van Schenck ◽  
Gregory Giesbers ◽  
Akash Kannegulla ◽  
Li-Jing Cheng ◽  
John E. Anthony ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Energy Absorption ◽  
Absorption Spectra ◽  
Organic Crystals ◽  
Optical Microcavities ◽  
Enhanced Absorption ◽  
Excitonic Transition ◽  
Dependent Absorption ◽  
Derivatives Of ◽  
Primary Contribution

AbstractPolarization-dependent absorption spectra of two functionalized derivatives of fluorinated anthradithiophene, diF TES-ADT and diF TDMS-ADT, were studied in the crystal phase using a Holstein-like Hamiltonian. For both molecules, the primary contribution to the lowest energy absorption was found to be the S0-S1 excitonic transition perturbed by an intermolecular coupling of 15 meV for both TES and TDMS. A secondary contribution, consistent with that from charge-transfer states, was also found. Additionally, absorption spectra were analysed when crystals were placed inside of optical microcavities formed by two metal mirrors. Cavities exhibited a primary absorption peak determined to be an enhanced absorption from the lowest-energy S0-S1 transition.

Optical Spectroscopy of Mixed Metamagnetic FexCo1-xCl2 Crystals

1980 ◽  
Vol 35 (10) ◽  
pp. 1013-1019 ◽  
Author(s):  
Friedrich Seitz ◽  
Terence E. Wood ◽  
Peter Day
Keyword(s):  
Charge Transfer ◽  
Temperature Dependence ◽  
Single Crystals ◽  
Absorption Spectra ◽  
Optical Spectroscopy ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Broad Band ◽  
Mixed Crystals ◽  
Magnetic Exchange

Abstract Electronic absorption spectra are reported for single crystals of composition FexCo1-xCl2 as a function of temperature from 300 K to 4 K. A broad band at 436 nm is assigned to Fe (II) → Co (II) charge transfer and the temperature dependence of its intensity is related to the magnetic exchange between the ions. The 2T1g(2H) excitation of Co (II) in the mixed crystals has an unusual temperature dependence which correlates with the Néel temperature.

scholarly journals Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands

2011 ◽  
Vol 2011 ◽  
pp. 1-11 ◽  
Author(s):  
Xiaoqing Lu ◽  
Shuxian Wei ◽  
Chi-Man Lawrence Wu ◽  
Ning Ding ◽  
Shaoren Li ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Optical Absorption ◽  
Absorption Spectra ◽  
Dye Sensitized Solar Cells ◽  
Optical Absorption Spectra ◽  
Ancillary Ligands ◽  
Dye Sensitized ◽  
Ligand Charge Transfer ◽  
Sensitized Solar Cells

The design of light-absorbent dyes with cheaper, safer, and more sustainable materials is one of the key issues for the future development of dye-sensitized solar cells (DSSCs). We report herein a theoretical investigation on a series of polypyridyl Fe(II)-based complexes of FeL2(SCN)2, [FeL3]2+, [FeL′(SCN)3]-, [FeL′2]2+, and FeL′′(SCN)2(L = 2,2′-bipyridyl-4,4′-dicarboxylic acid, L′ = 2,2′,2″-terpyridyl-4,4′,4″-tricarboxylic acid, L″= 4,4‴-dimethyl-2,2′ : 6′,2″ :6″,2‴-quaterpyridyl-4′,4″-biscarboxylic acid) by density functional theory (DFT) and time-dependent DFT (TD-DFT). Molecular geometries, electronic structures, and optical absorption spectra are predicted in both the gas phase and methyl cyanide (MeCN) solution. Our results show that polypyridyl Fe(II)-based complexes display multitransition characters of Fe → polypyridine metal-to-ligand charge transfer and ligand-to-ligand charge transfer in the range of 350–800 nm. Structural optimizations by choosing different polypyridyl ancillary ligands lead to alterations of the molecular orbital energies, oscillator strength, and spectral response range. Compared with Ru(II) sensitizers, Fe(II)-based complexes show similar characteristics and improving trend of optical absorption spectra along with the introduction of different polypyridyl ancillary ligands.

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