Electronic properties of neuroleptics: ionization energies of benzodiazepines

Millefiori, S.; Alparone, Andrea

doi:10.1007/s00894-010-0723-7

Cited by 27 publications

(6 citation statements)

References 17 publications

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“…The general data on all OMOs and UMOs of TCNQ o molecule that were obtained with B3LYP/6-31G calculations, are shown in Figure S3 of the Supporting Information, together with the literature photoelectron spectrum (PES) . Here, results from PES validate the our computational approach, as it was developed previously in a series of studies. − …”

Section: Results and Disscussionsupporting

confidence: 71%

The Lowest Triplet of Tetracyanoquinodimethane via UV–vis Absorption Spectroscopy with Br-Containing Solvents

et al. 2017

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This study was undertaken to find the previously unknown lowest triplet of the isolated molecule of tetracyanoquinodimethane (TCNQ), which is a widely used organic semiconductor. The problem is topical because the triplet excitation of this compound is involved in some processes which occur in electronic devices incorporating TCNQ and its derivatives, and information on the TCNQ triplet is needed for better understanding of these processes. The lowest triplet of TCNQ was obtained at 1.96 eV using UV-vis absorption spectroscopy with Br-containing solvents. Production of the triplet band with sufficient intensity in the spectra was provided by the capacity of the Br atom to augment the triplet excitation and through using a 100 mm cuvette. The assignment of the corresponding spectral band to the triplet transition was made by observation that this band appeared only in the spectra recorded in Br-containing solvents but not in spectra recorded in other solvents. Additional support for the triplet assignment came from the overall UV-vis absorption spectra of TCNQ recorded in various solvents, using a 10 mm cuvette, in the 1.38-6.5 eV energy range. Singlet transitions of the neutral TCNQ molecule and doublet transitions of the TCNQ negative ion were identified in these overall spectra and were assigned with TD B3LYP/6-31G calculations. Determination of the lowest triplet of TCNQ attained in this work may be useful for theoretical studies and practical applications of this important compound.

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Section: Results and Disscussionsupporting

confidence: 71%

The Lowest Triplet of Tetracyanoquinodimethane via UV–vis Absorption Spectroscopy with Br-Containing Solvents

et al. 2017

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“…10 nm). Akin to its recent use in similar systems as well as calculation of frontier orbital energy differences and spin-orbit coupling calculations, CEP-31G showed a balanced behavior for the systems studied in this work.…”

Section: Computational Detailsmentioning

confidence: 67%

Heavy Atom Free Singlet Oxygen Generation: Doubly Substituted Configurations Dominate S₁ States of Bis-BODIPYs

Duman

Çakmak²,

Kölemen³

et al. 2012

J. Org. Chem.

123

122

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S(0), S(1), and T(1) states of various orthogonal 8,8' and 8,2'-bis-boradiaza-s-indacene (BODIPY) dyes, recently (Angew. Chem., Int. Ed.2011, 50, 11937) proposed as heavy atom free photosensitizers for O(2)((1)Δ(g)) generation, were studied by multireference quantum chemical approaches. S(0)→S(1) excitation characteristics of certain bis-BODIPYs are shown to be drastically different than the parent BODIPY chromophore. Whereas a simple HOMO→LUMO-type single substitution perfectly accounts for the BODIPY core, S(1) states of certain orthogonal bis-BODIPYs are described as linear combinations of doubly substituted (DS) configurations which overall yield four electrons in four singly occupied orbitals. Computed DS character of S(1), strongly correlated with facile (1)O(2) production, was presumed to occur via S(1)→T(1) intersystem crossing (ISC) of the sensitizer. Further confirmation of this relation was provided by newly synthesized BODIPY derivatives and comparison of spectroscopic properties of their dimers and monomers. Near-IR absorption, desired for potential photodynamic therapy applications, was not pursuable for bis-chromophores by the standard strategy of π-extension, as DS singlet states are destabilized. Decreased exchange coupling in π-extended cases appears to be responsible for this destabilization. Comparisons with iodine incorporated bis-BODIPYs suggest that the dynamics of (1)O(2) generation via DS S(1) states are qualitatively different from that via ISC originating from heavy atom spin-orbit coupling. Although red-shifting the absorption wavelength to enter the therapeutic window does not seem attainable for orthogonal bis-BODIPYs with DS S(1) states, modifications in the chromophore cores are shown to be promising in fine-tuning the excitation characteristics.

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“…The CD11b + population expanded during the chronic inflammation in granuloma carrying mice analyzed in this study, could in analogy also be regarded as MDSCs. While MDSCs expand both during chronic and acute inflammatory conditions, it has been proposed that suppression of adaptive immunity may not be the only functional role of these cells (reviewed in [23]). For example, it has recently been shown that they promoted the induction of TH17 cells in EAE [24].…”

Section: Discussionmentioning

confidence: 99%

CD11b+Ly6C++Ly6G- cells show distinct function in mice with chronic inflammation or tumor burden

et al. 2012

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BackgroundS100A9 has been shown to be important for the function of so called Myeloid Derived Suppressor Cells (MDSC). Cells with a similar phenotype are also involved in pro-inflammatory processes, and we therefore wanted to investigate the gene expression and function of these cells in animals that were either subjected to chronic inflammation, or inoculated with tumors.MethodsCD11b+Ly6C++ and Ly6G+ cells were isolated from spleen, tumor tissue or inflammatory granulomas. S100A9, Arginase 1 and iNOS gene expression in the various CD11b+ cell populations was analyzed using Q-PCR. The suppressive activity of the CD11b+ cell populations from different donors was studied in co-culture experiments.ResultsS100A9 was shown to be expressed mainly in splenic CD11b+Ly6C+G+ cells both at the RNA and protein level. Arginase I and iNOS expression could be detected in both CD11b+Ly6C+Ly6G+ and CD11b+Ly6C+G-/C++G- derived from tumors or a site of chronic inflammation, but was very low in the same cell populations isolated from the spleen. CD11b+ cells isolated from mice with peritoneal chronic inflammation were able to stimulate T lymphocytes, while CD11b+ cells from mice with peritoneal tumors suppressed T cell growth.ConclusionAn identical CD11b+Ly6C++G- cell population appears to have the ability to adopt immune stimulatory or immune suppressive functions dependent on the presence of a local inflammatory or tumor microenvironment. Thus, there is a functional plasticity in the CD11b+Ly6C++G- cell population that cannot be distinguished with the current molecular markers.

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Electronic properties of neuroleptics: ionization energies of benzodiazepines

Cited by 27 publications

References 17 publications

The Lowest Triplet of Tetracyanoquinodimethane via UV–vis Absorption Spectroscopy with Br-Containing Solvents

The Lowest Triplet of Tetracyanoquinodimethane via UV–vis Absorption Spectroscopy with Br-Containing Solvents

Heavy Atom Free Singlet Oxygen Generation: Doubly Substituted Configurations Dominate S₁ States of Bis-BODIPYs

CD11b+Ly6C++Ly6G- cells show distinct function in mice with chronic inflammation or tumor burden

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Electronic properties of neuroleptics: ionization energies of benzodiazepines

Cited by 27 publications

References 17 publications

The Lowest Triplet of Tetracyanoquinodimethane via UV–vis Absorption Spectroscopy with Br-Containing Solvents

The Lowest Triplet of Tetracyanoquinodimethane via UV–vis Absorption Spectroscopy with Br-Containing Solvents

Heavy Atom Free Singlet Oxygen Generation: Doubly Substituted Configurations Dominate S1 States of Bis-BODIPYs

CD11b+Ly6C++Ly6G- cells show distinct function in mice with chronic inflammation or tumor burden

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Heavy Atom Free Singlet Oxygen Generation: Doubly Substituted Configurations Dominate S₁ States of Bis-BODIPYs