Search results for "Spectroscopy"

Electronic, vibrational, and structural properties of a spin-crossover catecholato-iron system in the solid state: theoretical study of the electroni…

2005

As a functional model of the catechol dioxygenases, [(TPA)Fe(Cat)]BPh4 (TPA = tris(2-pyridylmethyl)amine and Cat = catecholate dianion) exhibits the purple-blue coloration indicative of some charge transfer within the ground state. In contrast to a number of high-spin bioinspired systems, it was previously shown that, in the solid state, [(TPA)Fe(Cat)]BPh4 undergoes a two-step S = 1/2 = S = 5/2 spin-crossover. Therefore, the electronic and vibrational characteristics of this compound were investigated in the solid state by UV/Vis absorption and resonance Raman spectroscopies over the temperature range of the transition. This allowed the charge-transfer transitions of the low-spin (LS) form …

The prediction of the nuclear quadrupole splitting of 119Sn Mössbauer spectroscopy data by scalar relativistic DFT calculations.

2006

The electric field gradient components for the tin nucleus of 34 tin compounds of experimentally known structures and Sn-119 Mossbauer spectroscopy parameters were computed at the scalar relativistic density functional theory level of approximation. The theoretical values of the electric field gradient components were used to determine a quantity, V, which is proportional to the nuclear quadrupole splitting parameter (Delta E). In a subsequent linear regression analysis the effective nuclear quadrupole moment, Q, was evaluated. The value of (11.9 +/- 0.1) fm(2) is a significant improvement over the non-relativistic result of (15.2 +/- 4.4) fm(2) and is in agreement with the experimental val…

Synthesis, characterization and thermal properties of nine quaternary dialkyldiaralkylammonium chlorides

2006

Abstract Nine R 2 R 2 ′ N + Cl − (R=benzyl, 2-methylbenzyl, 3-methylbenzyl, 4-methylbenzyl, 2-phenylethyl or 3-phenylpropyl; R′=ethyl or methyl) quaternary dialkyldiaralkylammonium chlorides were synthesized by treating dimethylformamide or diethylformamide with non-substituted or substituted arylalkyl (aralkyl) halide in the presence of sodium carbonate. The 1H NMR, 13C NMR spectroscopy, mass spectroscopy and elemental analysis were used to characterize the synthesized products. The crystal structures of six compounds were determined by X-ray single crystal diffraction. Four of the compounds crystallized in monoclinic space groups C2/c and P21/c (or P21/n), one in triclinic space group P−1…

Breaking the semi-quinoid structure: spin-switching from strongly coupled singlet to polarized triplet state.

2014

2,7-TMPNO (4,5,9,10-tetramethoxypyrene-2,7-bis(tert-butylnitroxide)) was found to exist in semi-quinoid form with unprecedented strong intramolecular magnetic exchange interaction of 2 J/kB = 1185 K operating over a distance of 10 A. Structural transformations with the activation energy of ΔEeq = 949 K were observed by varying the temperature, from more quinoid structure at low temperature to more biradicaloid structure at higher temperature. Moreover, this molecule undergoes a transient spin transition from singlet to polarized triplet state upon photoexcitation revealed by TREPR spectroscopy. The spin Hamiltonian parameters were determined to be S = 1, g = 2.0065, D = -0.0112 cm(-1), and …

Ferrocene-functionalized anilines as potent anticancer and antidiabetic agents: Synthesis, spectroscopic elucidation, and DFT calculations

2022

Abstract Ferrocene derivatives have attracted significant interest as potent biological agents and novel drug candidates. Hence, the present research work was focused on the synthesis and characterization of ferrocene-integrated anilines (FB1-FB4) through different spectroscopic techniques such as: FT-IR, multinuclear (1H and 13C) NMR, Raman, atomic absorption spectroscopy, elemental analysis, and single-crystal X-ray crystallography. The crystallographic analysis revealed a supramolecular structure mediated by secondary non-covalent interactions (π—H and π—π). These ferrocenyl derivatives demonstrated a quasi-reversible electrochemical behavior with one electron transfer from Fe(II) to Fe(…

Studies of rotational level Λ-doubling by rf-optical double resonance spectroscopy: application to NaK D1Π

1997

Abstract We report here the application of optical-radio frequency double resonance spectroscopy for individual rotational levels of the NaK D 1 Π state. Lambda doubling constant q values for five ν′, J ′ levels are obtained. These data are combined with measurements of dc e - f Stark-mixing-induced changes in optical spectra, and the electric dipole moment d p in the D 1 Π state is determined.

Synthesis, spectroscopic and structural characterization of [Cu(phen)(C5O5)(H2O)]·H2O, [Ni(terpy)(C5O5)(H2O)]·H2O and [Ni(terpy)2](NO3)2·0.5H2O

2005

Abstract The new mononuclear complexes [Cu(phen)(C5O5)(H2O)]·H2O (1), [Ni(terpy)(C5O5)(H2O)]·H2O (2) and [Ni(terpy)2](NO3)2·0.5H2O (3) [phen=1,10-phenanthroline, C 5 O 5 2 − =dianion of the 4,5-dihydroxycyclopent-4-ene-1,2,3-trione and terpy=2,2′:6′,2″-terpyridine] have been synthesized and characterized by single-crystal X-ray diffraction. The copper atom of 1 has a distorted square pyramidal environment with two phen-nitrogen and two croconate-oxygen atoms building the equatorial plane and a water molecule in the apical position. The nickel atom of 2 exhibits a distorted NiN3O3 octahedral coordination, which may be described either as tetragonally compressed or as skewed trapezoidal bipyr…

Impact of the synergistic collaboration of oligothiophene bridges and ruthenium complexes on the optical properties of dumbbell-shaped compounds.

2012

The linear and non-linear optical properties of a family of dumbbell-shaped dinuclear complexes, in which an oligothiophene chain with various numbers of rings (1, 3, and 6) acts as a bridge between two homoleptic tris(2,2'-bipyridine)ruthenium(II) complexes, have been fully investigated by using a range of spectroscopic techniques (absorption and luminescence, transient absorption, Raman, and non-linear absorption), together with density functional theory calculations. Our results shed light on the impact of the synergistic collaboration between the electronic structures of the two chemical moieties on the optical properties of these materials. Experiments on the linear optical properties …

Polarized IR Spectra of p-Nitroaniline-Loaded AlPO4-5 Single Crystals

1995

CsPbCl3 nanocrystals dispersed in the Rb0,8Cs0,2Cl matrix studied by far-infrared spectroscopy

2009

Abstract The comparative far-infrared spectroscopy studies of Rb0.8Cs0.2Cl and Rb0.8Cs0.2Cl containing CsPbCl3 nanocrystals between 170 and 320 K are reported. The effect of cesium lead chloride nanocrystals on the phonon modes of the host matrix, particularly manifested in different temperature behavior of LO–TO splitting and the temperature dependence of high frequency dielectric constant, are demonstrated.