Determination methods of organic compounds in air

Krylov, V. A.; Mosyagin, P. V.; Mikhirev, Dmitri A; Eremin, Sergei A.; Krylov, A. V.

doi:10.1070/rc2010v079n06abeh004094

Cited by 8 publications

(3 citation statements)

References 37 publications

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“…Experimentally, these species, mostly based on nitroxide, nitronyl nitroxide and verdazyl units, can be managed without an excessive burden, whereas their relatively small dimensions allow for accurate and reliable computational investigations (besides the already cited work and references therein, some further references can be found in [38][39][40][41][42][43][44][45][46][47][48]).…”

Section: Introductionmentioning

confidence: 99%

“…Among DFT methods, the broken symmetry approach pioneered by Noodleman is still the most widely applied [49][50][51][52], although the quite recent Spin Flip-Time Dependent DFT [53][54][55][56] appears more reliable and theoretically sound. Within the WF approach, magnetic interaction in poly-radicals have been studied by several different multi-reference perturbative methods (such as CASPT2 and NEVPT2 [57,58], state specific MRPT [59] or by RAS-SF [60][61][62][63] and Coupled Cluster methods, such as the spin-flip EOM [48,64]). In our opinion the Difference Dedicated Configuration Interaction (DDCI) method, originally proposed by Miralles et al in Ref.…”

Section: Introductionmentioning

confidence: 99%

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Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates

Barone

Cacelli

Ferretti

et al. 2017

The Journal of Chemical Physics

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The calculation of the energy gap between the magnetic states of organic poly-radicals still represents a challenging playground for quantum chemistry, and high-level techniques are required to obtain accurate estimates. On these grounds, the aim of the present study is twofold. From the one side, it shows that, thanks to recent algorithmic and technical improvements, we are able to compute reliable quantum mechanical results for the systems of current fundamental and technological interest. From the other side, proper parameterization of a simple Hubbard Hamiltonian allows for a sound rationalization of magnetic gaps in terms of basic physical effects, unraveling the role played by electron delocalization, Coulomb repulsion, and effective exchange in tuning the magnetic character of the ground state. As case studies, we have chosen three prototypical organic tri-radicals, namely, 1,3,5-trimethylenebenzene, 1,3,5-tridehydrobenzene, and 1,2,3-tridehydrobenzene, which differ either for geometric or electronic structure. After discussing the differences among the three species and their consequences on the magnetic properties in terms of the simple model mentioned above, accurate and reliable values for the energy gap between the lowest quartet and doublet states are computed by means of the so-called difference dedicated configuration interaction (DDCI) technique, and the final results are discussed and compared to both available experimental and computational estimates.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates

Barone

Cacelli

Ferretti

et al. 2017

The Journal of Chemical Physics

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“…The current state of droplet, membrane, and dispersive liquid-liquid microextraction in analytical chemistry was characterized in detail in [1,2]. The microextraction efficiency depends on the quality and methods of dispersion [3,4]. The role of size effects in phase equilibria [5][6][7] is examined in the present study in order to interpret this dependence.…”

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confidence: 99%

The role of size effects in microextraction

Fedoseev

2023

Technical Physics Letters

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Size effects during phase transformations change the composition of coexisting phases in ternary mixtures. The consequence is a change in the distribution coefficients of the components, which is of interest for microextraction. The concentration dependence of the degree of extraction for separable mixtures (aniline-methylcyclopentane-hexane and water-phenol-toluene) in submicron drops was simulated by the methods of equilibrium chemical thermodynamics. The concentration dependence of the degree of extraction during microextraction for submicron droplets is constructed. Keywords: phase equilibria, microextraction, thermodynamic modeling, size effect, ternary system.

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