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Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings
(Royal Society of Chemistry, 2020)
Stacking interactions between six-membered resonance-assisted hydrogen-bridged (RAHB) rings and C6-aromatic rings were systematically studied by analyzing crystal structures in the Cambridge Structural Database (CSD). The ...
Stacking interactions of borazine: Important stacking at large horizontal displacements and dihydrogen bonding governed by electrostatic potentials of borazine
(The Royal Society of Chemistry, 2019)
Potential energy surfaces of borazine-benzene and borazine-borazine stacking interactions were studied by performing DFT, CCSD(T)/CBS and SAPT calculations. The strongest borazine-benzene stacking was found in a ...
How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface
(Royal Society of Chemistry, 2020)
Water molecules from crystal structures archived in the CSD show a relatively large range both in the bond angle and bond lengths. High level ab initio calculations at the CCSD(T)/CBS level predicted a possibility for ...
Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds
(Physical Chemistry Chemical PhysicsPhysical Chemistry Chemical PhysicsPhys. Chem. Chem. Phys., 2021)
Strongly positive electrostatic potential in the central areas of molecules of energetic materials is one of the most important factors that determines the sensitivity of these molecules towards detonation. Quantum chemical ...
Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds
(American Chemical Society, 2020)
To improve the description of interactions among the localized d, f electrons in transition metals, we have introduced a ligand-field motivated contribution into the Density Functional Tight Binding (DFTB) model. Referred ...
Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap
(Royal Society of Chemistry, 2023)
Metal ion detection rests on host–guest recognition. We propose a theoretical protocol for designing an optimal trap for a desired metal cation. A host for magnesium ions was sought for among derivatives of crown ethers ...
Does aromaticity account for an enhanced thermodynamic stability? The case of monosubstituted azaborines and the stereoelectronic chameleonism of the NH2 group
(Royal Society of Chemistry, 2019)
This work was initiated by the increasing interest in BN/CC isosterism and by the long-lasting interest in the concepts of aromaticity and substituent effects. We have theoretically examined the aromaticity and stability ...
The effect of two types of dibenzoannulation of pentalene on molecular energies and magnetically induced currents
(Royal Society of Chemistry, 2019)
The effect of two types of dibenzo-fusion of pentalene in the singlet and triplet states on its molecular energies and magnetically induced ring currents was examined via density functional calculations. The isomerization ...
The effect of two types of dibenzoannulation of pentalene on molecular energies and magnetically induced currents
(Royal Society of Chemistry, 2019)
The effect of two types of dibenzo-fusion of pentalene in the singlet and triplet states on its molecular energies and magnetically induced ring currents was examined via density functional calculations. The isomerization ...
Does aromaticity account for an enhanced thermodynamic stability? The case of monosubstituted azaborines and the stereoelectronic chameleonism of the NH2 group
(Royal Society of Chemistry, 2019)
This work was initiated by the increasing interest in BN/CC isosterism and by the long-lasting interest in the concepts of aromaticity and substituent effects. We have theoretically examined the aromaticity and stability ...