Search results for "Calculation"

Density Functional Theory study of the TTC> TTT Isomerization of a Photochromic Spyropiran Merocyanine

2008

Applications of Quantum Chemistry in Spectroscopy: Molecules, Complexes of Van der Waals, trapped Molecules

2009

I described in this memory my activities as a researcher at Tomsk well before 2003, in succession to the State University of Tomsk in the Faculty of Physics, Institute of Physics of Siberia, and the Institute of 'Atmospheric Optics, in France since then, mostly at the University of Bourgogne (ICB), but also at the University of Lille I (PhLAM) and the University of Marne-la-Vallée (LCT). Part of my work has been dedicated to the evaluation by calculating ab initio of rovibrational constants for quasi-spherical molecules. The centrifugal distortion constants and the dipole moment of the molecule SO2F2 were calculated to validate the tensor theory and interpreter the spectrum. I twas shown th…

Synthesis, characterization, and cellular investigations of porphyrin– and chlorin–indomethacin conjugates for photodynamic therapy of cancer

2021

Indomethacin is a potent non-steroidal anti-inflammatory drug (NSAID) with a strong selective inhibitor activity towards cyclooxygenase-2 (COX-2), an enzyme that is highly overexpressed in various tumour cells, being involved in tumourigenesis. Concomitantly, porphyrins have gained much attention as promising photosensitizers (PSs) for the non-invasive photodynamic therapy (PDT) of cancer. Herein, we report the design, and determine the singlet oxygen generation capacity and in vitro cellular toxicity of porphyrin- and chlorin-indomethacin conjugates (P2-Ind and C2-Ind). Both the conjugates were obtained in high yields and were characterized by 1H, 19F and 13C NMR as well as by high resolut…

Supramolecular Assembly of Metal Complexes by (Aryl)I⋯dz2[PtII] Halogen Bond

2020

The theoretical data for the half‐lantern complexes [Pt(C^N)(μ‐S^N)] 2 ( 1 – 3 ; С^N is cyclometalated 2‐Ph‐benzothiazole; S^N is 2‐SH‐pyridine 1 , 2‐SH‐benzoxazole 2 , 2‐SH‐tetrafluorobenzothiazole 3 ) indicate that the Pt···Pt orbital interaction leads to an increment of the nucleophilicity of the outer d z 2 ‐orbitals to provide assembly with electrophilic species. 1 – 3 were co‐crystallized with bifunctional halogen bond (XB) donors to give adducts ( 1 – 3 ) 2 ∙(1,4‐diiodotetrafluorobenzene) and infinite polymeric [ 1 ·1,1’‐diiodoperfluorodiphenyl] n . X‐ray crystallography revealed that the supramolecular assembly is achieved via (Aryl)I∙∙∙ d z 2 [Pt II ] XB between iodine σ‐holes and …

Experimental and theoretical studies on corals. I. Toward understanding the origin of color in precious red corals from Raman and IR spectroscopies a…

2010

An attempt to explain the origin of the vivid red color in precious pink and red corals was undertaken. Raman and IR spectroscopies were applied to characterize white, pink and red corals. The position of the Raman signal near 1500 cm−1 of some corals and pearls was associated by several authors with the presence of the mixture of all‐trans‐polyenic pigments, containing 6–16 conjugated CC bonds or β‐carotenoids. This hypothesis was examined theoretically by performing extensive B3LYP‐DFT calculations of vibrational spectra of the model polyenic compounds. The B3LYP/6‐311++G** predicted positions of the dominating Raman mode depend on the number of CC units (Cn parameter) and can be accura…

.Single-Ion Magnetic Behaviour in an Iron(III) Porphyrin Complex: A Dichotomy Between High Spin and 5/2-3/2 Spin Admixture

2020

International audience; A mononuclear iron(III) porphyrin compound exhibiting unexpectedly slow magnetic relaxation, which is a characteristic of single-ion magnet behaviour, is reported. This behaviour originates from the close proximity (approximate to 550 cm(-1)) of the intermediate-spinS=3/2 excited states to the high-spinS=5/2 ground state. More quantitatively, although the ground state is mostlyS=5/2, a spin-admixture model evidences a sizable contribution (approximate to 15 %) ofS=3/2 to the ground state, which as a consequence experiences large and positive axial anisotropy (D=+19.2 cm(-1)). Frequency-domain EPR spectroscopy allowed them(S)= |+/- 1/2⟩->|+/- 3/2&Rig…

Prowadzenie pozarolniczej działalności gospodarczej jako tytuł ubezpieczeń społecznych - wybrane zagadnienia

2021

Prowadzenie pozarolniczej działalności gospodarczej stanowi szczególny tytuł ubezpieczeń społecznych. Wynika to z faktu, że w zakresie podlegania ubezpieczeniom społecznym wyłącznie przedsiębiorcy (spośród wszystkich osób prowadzących pozarolniczą działalność) posiadają uprawnienia do okresowego wyłączenia obowiązku ubezpieczeń społecznych oraz zawieszenia wykonywania działalności gospodarczej, nie tylko z powodu sprawowania osobistej opieki nad dzieckiem. Z kolei w sferze opłacania składek na ubezpieczenia społeczne istnieją trzy sposoby ustalania podstawy wymiaru składek z tego tytułu (podstawa zwykła, preferencyjna i uzależniona od dochodu). Ogólnie należy stwierdzić, że prowadzenie poza…

Strongly Coupled Coherent Phonons in Single-Layer MoS 2

2019

We present a transient absorption setup combining broadband detection over the visible-UV range with high temporal resolution ($\sim$20fs) which is ideally suited to trigger and detect vibrational coherences in different classes of materials. We generate and detect coherent phonons (CPs) in single layer (1L) MoS$_2$, as a representative semiconducting 1L-transition metal dichalcogenide (TMD), where the confined dynamical interaction between excitons and phonons is unexplored. The coherent oscillatory motion of the out-of-plane $A'_{1}$ phonons, triggered by the ultrashort laser pulses, dynamically modulates the excitonic resonances on a timescale of few tens fs. We observe an enhancement by…

Crystal field and magnetism with Wannier functions: Rare-earth doped aluminum garnets

2015

Using the recently developed method we calculate the crystal field parameters in yttrium and lutetium aluminum garnets doped with seven trivalent Kramers rare-earth ions. We then insert calculated parameters into the atomic-like Hamiltonian taking into account the electron-electron, spin-orbit and Zeeman interactions and determine the multiplet splitting by the crystal field as well as magnetic $\hat{g}$ tensors. We compare calculated results with available experimental data.

Role of the N-*(1535) in the J/psi -> pp and J/psi -> p(+)Lambda reactions

2009

We study the J/psi -> p eta p and J/psi -> pK(+)Lambda reactions with a unitary chiral approach. We find that the unitary chiral approach, which generates the N-*(1535) dynamically, can describe the data reasonably well, particularly the ratio of the integrated cross sections. This study provides further support for the unitary chiral description of the N-*(1535). We also discuss some subtle differences between the coupling constants determined from the unitary chiral approach and those determined from phenomenological studies