Toward functionalization of ZnO nanotubes and monolayers with 5-aminolevulinic acid drugs as possible nanocarriers for drug delivery: a DFT based molecular …
M Mohammadzaheri, S Jamehbozorgi… - Physical Chemistry …, 2023 - pubs.rsc.org
We have investigated the interactions between a 5-aminolevulinic acid (ALA) drug and ZnO
nanostructures including ZnO monolayers and ZnO nanotubes (ZnONTs) using density …
nanostructures including ZnO monolayers and ZnO nanotubes (ZnONTs) using density …
Bader's Topological Bond Path Does Not Necessarily Indicate Stabilizing Interaction—Proof Studies Based on the Ng@[3n]cyclophane Endohedral Complexes
M Jabłoński - Molecules, 2023 - mdpi.com
According to Bader's quantum theory of atoms in molecules (QTAIM), the simultaneous
presence of a bond path and the corresponding bond critical point between any two atoms is …
presence of a bond path and the corresponding bond critical point between any two atoms is …
The inspiration and challenge for through-space charge transfer architecture: from thermally activated delayed fluorescence to non-linear optical properties
JT Ye, YQ Qiu - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
Organic molecules consisting of electron donor (D) and electron acceptor (A) subunits linked
by π-conjugated bridges are promising building blocks for thermally activated delayed …
by π-conjugated bridges are promising building blocks for thermally activated delayed …
Behavior of trapped molecules in lantern-like carcerand superphanes
A Eilmes, M Jabłoński - Journal of Chemical Information and …, 2024 - ACS Publications
Superphanes are a group of organic molecules from the cyclophane family. They are
characterized by the presence of two parallel benzene rings joined together by six bridges. If …
characterized by the presence of two parallel benzene rings joined together by six bridges. If …
Electron paramagnetic resonance spectroscopy of bis (triarylamine) paracyclophanes as model compounds for the intermolecular charge-transfer in solid state …
DR Kattnig, B Mladenova, G Grampp… - The Journal of …, 2009 - ACS Publications
A set of seven bis (triarylamine) mixed-valence radical cations with different bridging
moieties were investigated by temperature-dependent electron paramagnetic resonance …
moieties were investigated by temperature-dependent electron paramagnetic resonance …
Computational investigations on the performance of transition metal carbide (MXene) for methylene blue dye adsorption and remediation from wastewater
H Liu, X Wang, R Wang, H Xu, W Yan, Q An - Materials Today …, 2024 - Elsevier
MXenes are receiving a lot of attention as adsorbents for environmental contaminants, due
to their distinct characteristics, and the adsorption abilities were toughly influenced by the …
to their distinct characteristics, and the adsorption abilities were toughly influenced by the …
DFT study of [2.2]-,[3.3]-, and [4.4] paracyclophanes: strain energy, conformations, and rotational barriers
SM Bachrach - The Journal of Physical Chemistry A, 2011 - ACS Publications
The three smallest symmetrical paracyclophanes, having tethers with two, three, or four
methylene groups, have been examined with four density functional methods (B3LYP, M06 …
methylene groups, have been examined with four density functional methods (B3LYP, M06 …
Electron delocalization in vinyl ruthenium substituted cyclophanes: Assessment of the through-space and the through-bond pathways
P Mücke, M Zabel, R Edge, D Collison… - Journal of …, 2011 - Elsevier
Abstract Pseudo-para [2.2] paracyclophane-and [2.1] orthocyclophane-bridged diruthenium
complexes 2 and 3 with two interlinked electroactive styryl ruthenium moieties have been …
complexes 2 and 3 with two interlinked electroactive styryl ruthenium moieties have been …
Pd3 Sandwich Complexes with π-Cyclic Ligands: Theoretical Insight into Stability, Face-Cap** Coordination Bond, Trans-Influence, and Backside-Ligand Effect
B Zhu, J Liu, T Murahashi, S Sakaki - Inorganic Chemistry, 2024 - ACS Publications
Triangle Pd3 sandwich complexes with two face-cap** π-cyclic ligands,[Pd3 (Cm)(Cn) L3]
2+[L= acetonitrile; Cm, Cn= benzene, cycloheptatriene (CHT), cyclooctatetraene (COT), and …
2+[L= acetonitrile; Cm, Cn= benzene, cycloheptatriene (CHT), cyclooctatetraene (COT), and …
Aromaticity and through-space interaction between aromatic rings in [2.2] paracyclophanes
I Majerz, T Dziembowska - The Journal of Physical Chemistry A, 2016 - ACS Publications
The HOMA index calculated for [2.2] paracyclophanes in the solid state reveals a slight
decrease of aromaticity. Interactions between aromatic rings of [2.2] paracyclophane have …
decrease of aromaticity. Interactions between aromatic rings of [2.2] paracyclophane have …