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1. Interactions of rutin with the oxidovanadium(iv) cation. Anticancer improvement effects of glycosylated flavonoids (Electronic supplementary information (ESI) available: Fig. S1. Experimental powder EPR spectrum of the Na2[VO(rut)(OH)2]·5H2O complex obtained at 120 K (black) together with the simulation (gray). Microwave frequency 9.4516 GHz. EPR parameters obtained by simulation: g1 = 1.9869, g2 = 1.9763, g3 = 1.9477; A1 = 28.7 × 10−4 cm−1, A2 = 51.7 × 10−4 cm−1; A3 = 158.9 × 10−4 cm−1. Fig. S2. (A) Spectra of rutin (4 × 10−5 M), aqueous solutions, at different pH values. (B) Spectra of aqueous solutions of 5 × 10−5 M rutin and 2.5 × 10−5 M VOCl2 at different pH values. (C) UV-vis spectra of rutin (8 × 10−3 M) in DMSO with the addition of aqueous solutions of VOCl2 in ligand-to-metal ratios (L/M) from 10.0 to 0.7 (pH 7); nitrogen atmosphere. Inset: Spectrophotometric determination of the VOrut complex stoichiometry at 820 nm. Fig. S3. Frozen EPR spectra of a DMSO solution of the Na2[VO(rut)(OH)2]·5H2O complex (black) together with the simulation (gray). Microwave frequency 9.46546 GHz. EPR parameters obtained by simulation: g1 = 1.9873, g2 = 1.9780, g3 = 1.9510; A1 = 26.0 × 10−4 cm−1, A2 = 52.0 × 10−4 cm−1; A3 = 157.7 × 10−4 cm−1. Fig. S4. Frozen EPR spectra of a DMSO solution of Na2[VO(rut)(OH)2]·5H2O recorded at 120 K as a function of time. Fig. S5. Effects of rutin, oxidovanadium(iv) cations and VOrut on: (A) the reduction of nitroblue tetrazolium by the generated superoxide radical (phenazine methosulfate and reduced nicotinamide adenine dinucleotide system). (B) Peroxyl radicals generated by the thermal decomposition of AAPH (2,2-azobis(2-amidinopropane)dihydrochloride); the lag phase is the delay of the consumption of the spectrometric probe, pyranine, calculated as the time due to the consumption of peroxyl radicals by the added compounds, before the consumption of pyranine started. (C) Extent of deoxyribose degradation by hydroxyl radicals, measured with the thiobarbituric acid method. (D) Reduction of the concentration of 1,1-diphenyl-2-picrylhydrazyl radicals. The values are expressed as the mean ± the standard error of at least three independent experiments. Fig. S6. Fluorescence emission spectra of BSA (6 µM) with successive addition of rutin (A) and VOrut (B) at different concentrations (0, 5, 10, 20, 30, 40, 50, 75, and 100 µM). Fig. S7. Plots of F0/F vs. [Q] for BSA with rutin and VOrut at different temperatures ((&z.cirf;), 298 K; (▴), 303 K; (▪), 310 K), λex = 280 nm. Table S1. Assignment of the main bands of the infrared spectra of rutin and the oxidovanadium(iv) complex VOrut (band positions in cm−1). See DOI: 10.1039/c9nj01039d)
New Journal of Chemistry, ISSN 1144-0546, 01/2019, Volume 43, Issue 45, pp. 17636 - 17646
This work reports the biological evaluation of the new complex Na2[VO(rut)(OH)2]·5H2O (rut = rutin, a glycosylated flavonoid). The complex was different in its... 
Stoichiometry | Fluorescence | Microwave frequencies | Anticancer properties | Antioxidants | Reduction | Aqueous solutions | Mathematical analysis | Emission spectra | Hydroxyl radicals | Coordination compounds | Consumption | Thermal decomposition | Catechol | Infrared spectra | Nitrogen | Flavonoids | Depletion | Simulation | Response time | Ligands | Cations | Spectrophotometry | Viability | Cancer
Journal Article
3. A cationic tetrahedral Zn(ii) cluster based on a new salicylamide imine multidentate ligand: synthesis, structure and fluorescence sensing study (Electronic supplementary information (ESI) available: Crystallographic data and details of refinements for Zn4L3 (Table S1), the selected bond lengths and angles for Zn4L3 (Table S2). 1H NMR spectra and the assignment of H2L in d6-DMSO (Fig. S1). Optimized molecular geometry of H2L and its contour plots of the frontier orbitals (Fig. S2). The high resolution ESI mass spectrum of Zn4L3 in mixed HEPES buffer (pH = 7.4) + DMSO (V : V = 1 : 9) solution (Fig. S3). The high resolution ESI mass spectrum of Zn4L3 in HEPES buffer (pH = 7.4) solution (Fig. S4). 1H NMR spectra of Zn4L3 in d6-DMSO + D2O (V : V = 9 : 1) (Fig. S5). Comparing the simulated PXRD (black line) and experimental patterns of Zn4L3 in bulk samples and that soaked in solution (Fig. S6). Fluorescence emission changes of H2L (50 μM) upon the addition of different cations in mixed HEPES buffer (pH = 7.4) + DMSO (V : V = 1 : 9) solution (Fig. S7a). Fluorescence emission changes of H2L (50 μM) in mixed HEPES buffer (pH = 7.4) + DMSO (V : V = 1 : 9) solution upon the addition of Zn2+ (inset: the visual fluorescence response of H2L upon the addition of Zn2+ in mixed HEPES buffer (pH = 7) + DMSO (V : V = 1 : 9) solution under a UV light at 365 nm) (Fig. S7b). The Job curves of Zn4L3 in HEPES buffer (pH = 7.4) + DMSO (V : V = 1 : 9) solution (Fig. S7c). Fluorescence emission intensity of Zn4L3 at 472 nm in the absence/presence of different cations in HEPES buffer (pH = 7.4) + DMSO (V : V = 1 : 9) solution ((Fig. S7d). Contour plots of the frontier orbitals of Zn4L3 (Fig. S8). The simulated fluorescence spectrum of H2L and Zn4L3 based on TD-DFT calculations (Fig. S9). The linear concentration range of Zn4L3 (50.0 μM) with H2PO4– in mixed HEPES buffer (pH = 7.4) + DMSO (V : V = 1 : 9) solution (λem = 472 nm) (Fig. S10), relative emission intensity at 472 nm upon adding Zn2+/H2PO4– in mixed HEPES buffer (pH = 7.4) + DMSO (V : V = 1 : 9) solution (Fig. S11), emission spectra of Zn4L3 upon the addition of 1 equiv. NaH2PO4/Na2HPO4/Na3PO4 in mixed HEPES buffer (pH = 7.4) + DMSO (V : V = 1 : 9) solution (Fig. S12), UV-Vis spectra of Zn4L3 upon the addition of H2PO4– in mixed HEPES buffer (pH = 7.4) + DMSO (V : V = 1 : 9) solution (Fig. S13). CCDC 1881297. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c9dt01376h)
Dalton Transactions, ISSN 1477-9226, 01/2019, Volume 48, Issue 32, pp. 12326 - 12335
A monocationic ZnII tetrahedral cluster, [Zn4L3(μ3-OH)]·NO3·1.25H2O (Zn4L3) based on a new salicylamide imine ligand H2L, H2L =... 
Angles (geometry) | Phosphates | High resolution | Orbitals | Shape | Nuclear magnetic resonance--NMR | Fluorescence | Spectra | X ray analysis | Crystallography | Sodium hydrogen phosphate | Single crystals | Ultraviolet radiation | Anions | Sodium phosphate | Buffer solutions | Emission spectra | Contours | Clusters | Ligands | Cations | Detection | Chelates
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 41, pp. 28864 - 28871
We report the infrared (IR) spectra of ovalene (C32H14) and hydrogenated ovalene (C32H15 center dot) in solid para-hydrogen (p-H-2). The hydrogenated ovalene... 
H-2 FORMATION | CORONENE | ASTROPHYSICAL IMPLICATIONS | MOLECULAR-HYDROGEN | EMISSION BANDS | POLYCYCLIC AROMATIC-HYDROCARBONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NEUTRAL COUNTERPART | CHEMISTRY, PHYSICAL | DIFFUSE INTERSTELLAR BANDS | PAH CATIONS | ELECTRONIC-ABSORPTION-SPECTRA
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 10/2015, Volume 92, Issue 14
The hybrid halide perovskite CH3NH3PbI3 exhibits a complex structural behavior, with successive transitions between orthorhombic, tetragonal, and cubic... 
ORGANOMETAL HALIDE PEROVSKITES | HIGH-PERFORMANCE | AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | INTERPLAY | SEMICONDUCTORS | PEROVSKITE SOLAR-CELLS | AB-INITIO | TRANSITIONS | EFFICIENT | CH3NH3PBI3 | Networks | Phases | Cubic lattice | Condensed matter | Neutron diffraction | Dynamics | Lattices | Cations | Physics - Materials Science
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2011, Volume 115, Issue 23, pp. 5847 - 5858
The nature of anharmonic couplings in the H5O2 + “Zundel” ion and its deuterated isotopologues is investigated through comparison of their measured and... 
MONTE-CARLO | MOLECULAR-DYNAMICS | POLYATOMIC-MOLECULES | CLUSTERS | ZUNDEL CATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | CHEMISTRY, PHYSICAL | SYSTEMS | PHASE INFRARED-SPECTRUM | IR SPECTROSCOPY | PROTONATED WATER DIMER
Journal Article
Chemical Science, ISSN 2041-6520, 01/2019, Volume 10, Issue 30, pp. 7260 - 7268
The S∴π hemibond (two-center three-electron, 2c-3e, bond) is an attractive interaction between a sulfur atom and π electrons. The S∴π hemibond is of essential... 
Infrared spectroscopy | Computer simulation | Vapor phases | Hydrocarbons | Spectra | Isomers | Density | Hydrogen sulfide | Organic chemistry | Benzene | Clusters | Chemical bonds | Cations | Sulfur
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 10/2016, Volume 120, Issue 42, pp. 11026 - 11034
Explicit solvent modeling of absorption spectra of 1-ethyl-3-methylimidazolium bis­(trifluoromethylsulfonyl)­imide has been performed. Fourier transform of the... 
CHEMISTRY, PHYSICAL | POTENTIALS
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 02/2018, Volume 20, Issue 5, pp. 3148 - 3164
The structure and activity of peptides and proteins strongly rely on their charge state and the interaction with their hydration environment. Here, infrared... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 1/2014, Volume 16, Issue 8, pp. 3798 - 386
Size-selected clusters of the tryptamine cation with N 2 ligands, TRA + -(N 2 ) n with n = 1-6, are investigated by infrared photodissociation (IRPD)... 
Tryptamines - chemistry | Neurotransmitter Agents - chemistry | Quantum Theory | Cations - chemistry | Spectrophotometry, Infrared | Hydrogen Bonding | Nitrogen - chemistry | Hydrophobic and Hydrophilic Interactions | Models, Molecular | Ligands | Dimerization | Isomerism
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 10/2016, Volume 18, Issue 41, pp. 28864 - 28871
We report the infrared (IR) spectra of ovalene (C32H14) and hydrogenated ovalene (C32H15&z.rad; ) in solid para-hydrogen (p-H2). The hydrogenated ovalene and... 
Infrared spectroscopy | Mathematical analysis | Isomerization | Formations | Spectra | Infrared spectra | Isomers | Deposition
Journal Article
The Journal of Organic Chemistry, ISSN 0022-3263, 05/2006, Volume 71, Issue 11, pp. 4308 - 4311
A fluorescent ratiometric Hg2+ ion sensor RMS, based on a coumarin platform coupled with a tetraamide receptor, is presented. This sensor, employing the ICT... 
CHEMOSENSOR | DESIGN | MERCURY | CHEMISTRY, ORGANIC | STATE | EXPOSURE | PROBES | Models, Molecular | Coumarins - chemistry | Molecular Structure | Spectrophotometry - methods | Mercury - chemistry | Cations, Divalent
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 30, pp. 16505 - 16514
Ion yields following X-ray absorption of the cationic series NHy+ (y = 0–3) were measured to identify the characteristic absorption resonances in the energy... 
Mathematical analysis | Group theory | Atomic properties | Cations | Hydrogen atoms | Absorption spectra | Configuration interaction | Nitrogen | X ray absorption
Journal Article
The Astrophysical Journal, ISSN 0004-637X, 2017, Volume 836, Issue 1, pp. 1 - 7
We present the first infrared (IR) gas-phase spectrum of a large and astronomically relevant polycyclic aromatic hydrocarbon (PAH) cation (C42H18+, HBC+) and... 
molecular processes | molecular data | ISM: molecules | words: astrochemistry | ISM: abundances | POLYCYCLIC AROMATIC-HYDROCARBONS | PAH CATIONS | MU-M | FRAGMENTATION | EMISSION SPECTROSCOPY | MOLECULES | SMALL GRAINS | ASTRONOMY & ASTROPHYSICS | NAPHTHALENE | astrochemistry | IONIZATION | BANDS | Physics - Instrumentation and Methods for Astrophysics
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2011, Volume 134, Issue 7, pp. 074307 - 074307-7
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2015, Volume 119, Issue 39, pp. 10035 - 10051
Solvation of biomolecules by a hydrophilic and hydrophobic environment strongly affects their structure and function. Here, the structural, vibrational, and... 
Tryptamines - chemistry | Neurotransmitter Agents - chemistry | Spectrophotometry, Infrared | Hydrogen Bonding | Nitrogen - chemistry | Solvents - chemistry | Solubility | Water - chemistry | Hydrophobic and Hydrophilic Interactions | Models, Molecular | Cations | Ethylamines - chemistry
Journal Article
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