Search results for " Spectra"

Deconvolution procedure of the UV-vis spectra. A powerful tool for the estimation of the binding of a model drug to specific solubilisation loci of b…

2015

UV-vis-spectra evolution of Nile Red loaded into Tween 20 micelles with pH and [Tween 20] have been analysed in a non-conventional manner by exploiting the deconvolution method. The number of buried sub-bands has been found to depend on both pH and bio-surfactant concentration, whose positions have been associated to Nile Red confined in aqueous solution and in the three micellar solubilisation sites. For the first time, by using an extended classical two-pseudo-phases-model, the robust treatment of the spectrophotometric data allows the estimation of Nile Red binding constant to the available loci. Hosting capability towards Nile Red is exalted by the pH enhancement. Comparison between bin…

Ca impurity in small mixed He-4-He-3 clusters

2009

The structure of small mixed helium clusters doped with one calcium atom has been determined within the diffusion Monte Carlo framework. The results show that the calcium atom sits at the He-4-He-3 interface. This is in agreement with previous studies, both experimental and theoretical, performed for large clusters. A comparison between the results obtained for the largest cluster we have considered for each isotope shows a clear tendency of the Ca atom to reside in a deep dimple at the surface of the cluster for He-4 clusters, and to become fully solvated for He-3 clusters. We have calculated the absorption spectrum of Ca around the 4s4p <- 4s(2) transition and have found that it is bluesh…

A Theoretical Study of the Low-Lying Excited States of trans- and cis-Urocanic Acid

1999

A multiconfigurational second-order perturbation theory (CASPT2) study of the lowest lying states in the gas-phase electronic spectra of trans- and cis-urocanic acid is presented. Geometries of both isomers have been optimized at the MP2/6-31G(d) and π-CASSCF/ANO-L(4s3p1d,2s) levels of theory. The geometries are found to differ considerably between the two levels. The vertical and 0−0 excitation spectra were calculated for each isomer. Both singlet and triplet states are described for each, including the lowest lying ππ* excitations and the nOπ* excitations. Remarkably, in the trans spectrum, it is found that the nOπ* state has a higher vertical excitation energy than the lowest ππ* (5.12 v…

Crystal and molecular structure studies of (Z)-N-methyl-C-4-substituted phenyl nitrones by XRD, DFT, FTIR and NMR methods

2017

Abstract (Z)-N-methyl-C-4-substituted phenyl nitrones –O+N(Me)=C(H)R (Z-2a R = 4-ClC6H4, Z-2b R = 4-NO2C6H4, Z-2c R = 4-CH3OC6H4) were synthesized and characterized by elemental analyses, FTIR, 1H, 13C and DEPT-135 NMR spectroscopy and also by single crystal X-ray diffraction (in the case of Z-2a and Z-2b). The geometries of the nitrone molecules Z-2a, Z-2b and Z-2c and their E-isomers; (E)-N-methyl-C-4-chlorophenyl nitrone E-2a, (E)-N-methyl-C-4-nitrophenyl nitrone E-2b and (E)-N-methyl-C-4-methoxyphenyl nitrone E-2c were optimized using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level of theory. The theoretical vibrational frequencies obtained by DFT calculations are in go…

Novel bile acid conjugates with aryl/alkenyl linker: Synthesis and characterization

2008

Abstract Eight potential precursors for the design of bile acid derived receptors viz. 2,6-bis[dimethyl(3α-hydroxy-5β-cholan-24-amidoethyl)ammonio-methyl]naphthalene dibromide (1), 3,3′-bis[dimethyl(3α-hydroxy-5β-cholan-24-amidoethyl)ammoniomethyl]biphenyl dibromide (2), 3,3′-bis[dimethyl(3α,7α,12α-trihydroxy-5β-cholan-24-amidoethyl)ammoniomethyl]biphenyl dibromide (3), 4,4′-bis[dimethyl(3α-hydroxy-5β-cholan-24-amidoethyl)ammoniomethyl]stilbene dibromide (4), 4,4′-bis[dimethyl(3α,7α,12α-trihydroxy-5β-cholan-24-amidoethyl)ammoniomethyl]stilbene dibromide (5), allyl-dimethyl(3α,7α,12α-trihydroxy-5β-cholan-24-amidoethyl)ammonium bromide (6), 1,4′-bis[dimethyl(3α-hydroxy-5β-cholan-24-amidoethyl…

A sensor-data-based denoising framework for hyperspectral images

2015

Many denoising approaches extend image processing to a hyperspectral cube structure, but do not take into account a sensor model nor the format of the recording. We propose a denoising framework for hyperspectral images that uses sensor data to convert an acquisition to a representation facilitating the noise-estimation, namely the photon-corrected image. This photon corrected image format accounts for the most common noise contributions and is spatially proportional to spectral radiance values. The subsequent denoising is based on an extended variational denoising model, which is suited for a Poisson distributed noise. A spatially and spectrally adaptive total variation regularisation term…

An ab initio study of the relation between NMR chemical shifts and solid-state structures: hexabenzocoronene derivatives

2000

The assignment of solid-state NMR spectra is studied by the use of model systems computed with ab initio methods. The investigated system is a hexabenzocoronene derivative, for which a T-like arrangement of dimer units is found in the solid-state structure. Here, a tetramer model is required to explain the intermolecular interactions influencing the spectrum, whereas a dimer model is found to be inadequate. For the tetramer model, agreement of the computed NMR spectrum with the experimental solid-state magic angle spinning MAS-NMR data is observed. This study implies that the combination of experimental NMR data with quantum chemical calculations can be employed as a useful tool in determin…

Valorisation of Cashew Nut Shell Liquid Phenolics in the Synthesis of UV Absorbers

2019

Everything you wanted to know about phase and reference frequency in one- and two-dimensional NMR spectroscopy

2019

The fundamental concept of phase discussed in this tutorial aimed at providing students with an explanation of the delays and processing parameters they may find in nuclear magnetic resonance (NMR) pulse programs. We consider the phase of radio-frequency pulses, receiver, and magnetization and how all these parameters are related to phases and offsets of signals in spectra. The impact of the off-resonance effect on the phase of the magnetization is discussed before presenting an overview of how adjustment of the time reference of the free induction decay avoids first-order correction of the phase of spectra. The main objective of this tutorial is to show how the relative phase of a pulse an…

(H, ρ)-induced dynamics and the quantum game of life

2017

Abstract We propose an extended version of quantum dynamics for a certain system S , whose evolution is ruled by a Hamiltonian H, its initial conditions, and a suitable set ρ of rules, acting repeatedly on S . The resulting dynamics is not necessarily periodic or quasi-periodic, as one could imagine for conservative systems with a finite number of degrees of freedom. In fact, it may have quite different behaviors depending on the explicit forms of H, ρ as well as on the initial conditions. After a general discussion on this (H, ρ)-induced dynamics, we apply our general ideas to extend the classical game of life, and we analyze several aspects of this extension.