Roman Boča
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View article: Electronic Properties of Small Psychotropic Substances in Water─Phenylamines
Electronic Properties of Small Psychotropic Substances in Water─Phenylamines Open
Small molecules containing phenyl and aliphatic amine groups belonging to psychotropic drugs were studied by quantum chemical computational methods. Each of the 9 studied species (phenethylamine, amphetamine, ephedrine, pseudoephedrine, me…
View article: Quantum Chemical Studies of Anti-Blood Cancer Agents, II
Quantum Chemical Studies of Anti-Blood Cancer Agents, II Open
Three anti-blood cancer agents of the nitrogen mustard type, namely, cyclophosphamide, uramustine, and chlorambucil, were studied using quantum chemical computational methods. The first, approximate B3LYP method is suitable for rapid optim…
View article: ESR and Mössbauer Spectroscopy of Iron(III) Spin Crossover Complexes Based on Pentadentate Schiff Base Ligands with Pseudohalide Coligands
ESR and Mössbauer Spectroscopy of Iron(III) Spin Crossover Complexes Based on Pentadentate Schiff Base Ligands with Pseudohalide Coligands Open
Two iron(III) spin crossover complexes [Fe(5Cl-L)(NCS)] (1) and [Fe(5Cl-L)(NCSe)] (2) were synthesized with the pentadentate Schiff base ligand 5Cl-L and thiocyanato and selenocyanato as coligands. 5Cl-L, as an asymmetric {N3O2} donor Schi…
View article: Cu‐Ln (Ln = Gd, Eu, Sm) Dinuclear Complexes Based on Schiff Base <i>o‐van‐en</i> Ligand: Syntheses, Crystal Structures, and Magnetic Properties
Cu‐Ln (Ln = Gd, Eu, Sm) Dinuclear Complexes Based on Schiff Base <i>o‐van‐en</i> Ligand: Syntheses, Crystal Structures, and Magnetic Properties Open
Three new dinuclear complexes [CuCl( o‐van‐en )Ln(H 2 O) 3 Cl]Cl·C 2 H 6 O (Ln = Sm ( 1 ), Eu ( 2 ), Gd ( 3 ); H 2 ( o‐van‐en ) is the Schiff base formed by 2/1 condensation of o‐vanillin and ethylenediamine) were prepared in a single crys…
View article: Quantum Chemical Studies of Bendamustine and Melphalan in Water as Antiblood Cancer Agents
Quantum Chemical Studies of Bendamustine and Melphalan in Water as Antiblood Cancer Agents Open
A hybrid B3LYP version of the Density Functional Theory was applied in full geometry optimization followed by vibrational analysis of mustard-type molecules acting as antiblood cancer agents: melphalan and bendamustine. All calculations we…
View article: Molecular Properties of Monoaminergic Catecholamines in Water
Molecular Properties of Monoaminergic Catecholamines in Water Open
Three neurotransmitters belonging to catecholamines (dopamine, noradrenaline, adrenaline) and related α-amino acids (DOPA and tyrosine) were studied by quantum-chemical ab initio and DFT calculations using B3LYP and DLPNO-CCSD(T) methods i…
View article: CCDC 2260568: Experimental Crystal Structure Determination
CCDC 2260568: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2260569: Experimental Crystal Structure Determination
CCDC 2260569: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2260567: Experimental Crystal Structure Determination
CCDC 2260567: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2181810: Experimental Crystal Structure Determination
CCDC 2181810: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Magnetostructural D-Correlations and Their Impact on Single-Molecule Magnetism
Magnetostructural D-Correlations and Their Impact on Single-Molecule Magnetism Open
Functional dependence of the axial zero-field splitting parameter D with respect to a properly chosen geometrical parameter (Dstr) in metal complexes is termed the magnetostructural D-correlation. In mononuclear hexacoordinate Ni(II) compl…
View article: Spin Symmetry in Polynuclear Exchange-Coupled Clusters
Spin Symmetry in Polynuclear Exchange-Coupled Clusters Open
The involvement of spin symmetry in the evaluation of zero-field energy levels in polynuclear transition metal and lanthanide complexes facilitates the division of the large-scale Hamiltonian matrix referring to isotropic exchange. This me…
View article: CCDC 115065: Experimental Crystal Structure Determination
CCDC 115065: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Magnetostructural D‐Correlations and Their Impact to Single‐Molecule Magnetism
Magnetostructural D‐Correlations and Their Impact to Single‐Molecule Magnetism Open
Functional dependence of the axial zero-field splitting parameter D with respect to a properly chosen geometrical parameter (Dstr) in metal complexes is termed the Magnetostructural D-Correlation. In mononuclear hexacoordinate Ni(II) compl…
View article: CCDC 2170911: Experimental Crystal Structure Determination
CCDC 2170911: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Effect of Solvation on Glycine Molecules: A Theoretical Study
Effect of Solvation on Glycine Molecules: A Theoretical Study Open
Ab initio calculations of HF+MP2 and DFT-B3LYP quality have been used in calculating the molecular geometries and properties of neutral and charged molecules of glycine in amino acid as well as zwitterionic forms. A traditional set of mole…
View article: Ab initio study of molecular properties of l-tyrosine
Ab initio study of molecular properties of l-tyrosine Open
Context l -Tyrosine is a naturally occurring agent that acts as a precursor in biosynthesis of monoaminergic neurotransmitters in brain such as dopamine, adrenaline, noradrenaline, and hormones like thyroxine and triiodothyronine. While l …
View article: Molecular properties of betahistine—an ab initio study
Molecular properties of betahistine—an ab initio study Open
Betahistine serves as a medicament widely used in curing some diseases related to the nervous system. Its molecular properties have been studied by ab initio MO-LCAO-SCF method followed by the correction to the electron correlation (MP2) i…
View article: CCDC 2236260: Experimental Crystal Structure Determination
CCDC 2236260: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2223471: Experimental Crystal Structure Determination
CCDC 2223471: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2223472: Experimental Crystal Structure Determination
CCDC 2223472: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Zero-Field Splitting in Hexacoordinate Co(II) Complexes
Zero-Field Splitting in Hexacoordinate Co(II) Complexes Open
A collection of 24 hexacoordinate Co(II) complexes was investigated by ab initio CASSCF + NEVPT2 + SOC calculations. In addition to the energies of spin–orbit multiplets (Kramers doublets, KD) their composition of the spins is also analyze…
View article: CCDC 2167775: Experimental Crystal Structure Determination
CCDC 2167775: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2167772: Experimental Crystal Structure Determination
CCDC 2167772: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1992057: Experimental Crystal Structure Determination
CCDC 1992057: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1992055: Experimental Crystal Structure Determination
CCDC 1992055: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …