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Tert-butyl esters of 2,3-diaryl-3-arylaminopropanoic acids - stereoselective synthesis, isolation, spectroscopic and structural elucidation

100%
Tasheva D., Zareva S.
Polish Journal of Chemical Technology
|
2011
|
vol. 13
|
issue 3
12-17
EN
A series of seven substituted tert-butyl esters of 2,3-diaryl-3-arylaminopropanoic acids has been synthesized, isolated, spectroscopically and structurally elucidated. An influence of the substituents on the spectroscopic characteristics and conformations is discussed using the data of the linear-polarized IR- (IR-LD), UV-spectroscopy and 1H-NMR. Theoretical quantum chemical calculations are carried out, with a view to explaining and supporting the experimental optical properties and the electronic structure. The stereoselective synthesis of the corresponding diastereoisomers is optimized, thus giving good yields (62-72%) and purity of the compounds
2
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Structure and separation quality of various N- and O-donor ligands from quantum-chemical calculations

88%
Trumm M., Schimmelpfennig B., Geist A.
Nukleonika
|
2015
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vol. 60
|
issue 4
847-851
EN
Although BTP (2,6-di(1,2,4-triazin-3-yl)pyridine) has been proven to be a highly effective N-donor ligand for the selective An(III)/Ln(III) separation, the origin of its selectivity is still under discussion. We present in this paper quantum-chemical calculations at the density functional theory (DFT) and MP2 level which highlight the role of the aquo ions in the separation process. Furthermore these data will be the reference for future force-field development to investigate the differences in An(III) complexation reactions compared to their Ln(III) counterparts.
3
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Fullerenes as polyradicals

75%
Sheka E.
Open Physics
|
2004
|
vol. 2
|
issue 1
160-182
EN
We present the investigation of the electronic structure of X60 molecules (X=C, Si), containing 60 odd electrons with spin-dependent interaction between them. Conditions for the electrons to be excluded from the covalent pairing are discussed. A computational spin-polarized quantum-chemical scheme is suggested to evaluate four parameters-energy of radicalization, exchange integral, atom spin density, and squared spin- to characterize the effect quantitatively. A polyradical character of the species, weak for C60 and strong for Si60, is established.
4
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Multi-mode ground state interaction terms in C60-based electron donor-acceptor complexes

51%
Sheka E.
Open Physics
|
2004
|
vol. 2
|
issue 2
300-328
EN
Quantum-chemical testing of donor-acceptor properties of binary molecular complexes, related to the singlet state, is suggested as QCh calculations of studied systems and their constituents by using both spin-nondependent (RHF) and spindependent (UHF) versions of the exploited computational tool. The avoided crossing of intermolecular interaction terms of neutral moleculesE int(A 0 B 0) and molecular ionsE int(A + B −) causes a multi-mode character of the ground state term. The dependence of D-A complex properties on the type of the term, space positions of the term minimum, and the interrelation of the corresponding energies are discussed. The suggested approach has been applied to binary complexes C60+X (X=TAE, TDAE, DMMA, COANP, 2Li, Mg).
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