Browsing by Subject "Physical and Theoretical Chemistry"
Now showing items 1-20 of 36
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(American Chemical Society, 2015)We report the crystal face indexing and molecular spatial orientation, magnetic properties, electron paramagnetic resonance (EPR) spectra, and density functional theory (DFT) calculations of two previously reported oxovanadium ...
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(1974)The absorbances in the uv region of sodium p-toluene sulfonate, sodium toluate, sodium benzene sulfonate and sodium phenyl phosphate have been measured in the presence of increasing amounts of cetyl trimethyl ammonium ...
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(Royal Society of Chemistry, 2017)© 2017 the Owner Societies. 2-Aminothiazolo[4,5-c]porphycenes are a novel class of 22-π electron aromatic porphycene derivatives prepared by click reaction of porphycene isothiocyanates with primary and secondary amines ...
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(2004)DFT calculations on Cu4(μ3-X)4L 4 (X = H, CH3, CCH, F, Cl, Br, I; L = NH3, PH3) indicate that, regardless of its nature, X- acts essentially as a two-electron σ-type ligand and that the covalent part of the Cu⋯Cu bonding ...
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(1989)The exchange between bromide and chloride counterions at the surfaces of dioctadecyldimethylammonium vesicles has been examined through fluorescence quenching experiments. The quenching of the fluorescence of vesicle-incorporated ...
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(American Chemical Society, 2015)© 2015 American Chemical Society.Rhenium complexes are versatile molecular building blocks whose tunable photophysical properties are useful in diverse opto-related applications. Herein we report the synthesis and ...
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(Elsevier Ltd, 1996)The preparation and spectroscopic properties of mononuclear cationic complexes of rhodium(I) coordinated to the diolefin 2,5-norbornadiene (NBD) and to the heterocyclic nitrogen ligands 6,7-dihydrodipyrido-[2,3-b:3′,2′-j ...
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(2009)A structural and magnetic characterization of a trinuclear chiral Mn(ll) formate three-dimensional framework exhibiting a triangular arrangement is presented. Compound Na3[Mn3(HCOO)9] was obtained by solvothermal synthesis ...
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(1999)The dipole polarizability of a series of clusters of the type LinHm has been calculated using density functional methods. The study of the trends in the mean polarizability and the anisotropy are explained in terms of the ...
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(American Chemical Society, 2015)© 2015 American Chemical Society. The spectroscopic, electrochemical, and photophysical properties of the new complex [P,N-{(C<inf>6</inf>H<inf>5</inf>)<inf>2</inf>(C<inf>5</i ...
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(Royal Society of Chemistry, 2019)In this paper, we assess the performance of 24 density functional theory (DFT) based methods classified into 5 categories (GGA, MGGA, HGGA, HMGGA and DHGGA) in predicting reaction energetics, transition state geometries, ...
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(2009)Periodic density functional theory calculations on large supercells have been carried out to investigate the atomic and electronic structure of small gold particles (Au2, Au4, Au9, Au13, and Au14) supported on the (001) ...
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(1994)The cyclic voltammetric behavior of nicardipine was studied. Particular attention was directed to the one-electron ArNO2/ArNO2•- couple as measured by the cyclic voltammetric mode in aqueous DMF mixed media. Analysis of ...
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(2005)Site selectivity and reactivity in some strong organic super bases RN=C(NR2)R, containing several possible sites for protonation, have been analyzed qualitatively in terms of global and local chemical reactivity descriptors ...
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(2011)Structural, magnetic, and powder and single-crystal electron paramagnetic resonance (EPR) studies were performed on [{Cu(bipy)(en)}{Cu(bipy)(H2O)}{VO3}(4)](n) (bipy = 2,2'-bipyridine, en = ethylenediamine), which is a new ...
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(1974)Second order perturbation theory (SOP) has been used to introduce electronic correlation effects on CNDP/2 calculated quantities like stabilization energy, proton potential curves, intermolecular dependence on distance and ...
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(Blackwell Publishing Inc., 2018)© 2018 The American Society of Photobiology Naphthoxazole derivatives are small heterocyclic compounds endowed with outstanding fluorescence properties. In this work, we report a detailed study of the intense white light ...
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(American Chemical Society, 2019)Experiments and theoretical calculations by density functional theory (DFT) have been carried out to examine a self-sensitized type I photooxidation of toluidine blue O (TBO+). This study attempts to build a connection ...
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(Royal Society of Chemistry, 2014)The synthesis and characterization of a series of fluorescent bis-dithienylethene (DTE)-based bipyridines, where the donor (D) and acceptor (A) groups are located on the same thiophene ring of the DTE unit, and their ...