Lucas C. Ducati
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View article: Trans-Influence in Dinuclear Pt(III) Complexes: Electronic Structure, σ-Donation, and Pt–Pt Spin–Spin Coupling
Trans-Influence in Dinuclear Pt(III) Complexes: Electronic Structure, σ-Donation, and Pt–Pt Spin–Spin Coupling Open
This study investigates the trans influence in dinuclear platinum(III) complexes using a combined approach of ab initio molecular dynamics and natural localized molecular orbital (NLMO) analysis. Focusing on pivalamidate-bridged PtIII…
View article: Synthesis, Structure, and <sup>199</sup>Hg Chemical Shifts of Mercury 1,5,9‐trimesityldipyrromethene (<sup>Mes</sup>DPM) Complexes
Synthesis, Structure, and <sup>199</sup>Hg Chemical Shifts of Mercury 1,5,9‐trimesityldipyrromethene (<sup>Mes</sup>DPM) Complexes Open
In this work, we describe the easy synthesis of mercury complexes with the 1,5,9‐trimesityldipyrromethene ( Mes DPM) ligand. The compounds were characterized using standard analytic methods such as NMR, IR, as well as UV/Vis spectroscopy. …
View article: Ternary Complexes of BiI<sub>3</sub>/CuI and SbI<sub>3</sub>/CuI with Tetrahydrothiophene
Ternary Complexes of BiI<sub>3</sub>/CuI and SbI<sub>3</sub>/CuI with Tetrahydrothiophene Open
Reactions of BiI3/CuI mixtures with tetrahydrothiophene (THT) in toluene produce 2-D sheet networks BiCu3I6(THT)n (n = 2, 3, or 4), depending on reaction conditions. All three structures are base…
View article: CCDC 2161094: Experimental Crystal Structure Determination
CCDC 2161094: 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 2161095: Experimental Crystal Structure Determination
CCDC 2161095: 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: Insight into the Structural and Emissive Behavior of a Three‐Dimensional Americium(III) Formate Coordination Polymer
Insight into the Structural and Emissive Behavior of a Three‐Dimensional Americium(III) Formate Coordination Polymer Open
We report the structural, vibrational, and optical properties of americium formate (Am(CHO 2 ) 3 ) crystals synthesized via the in situ hydrolysis of dimethylformamide (DMF). The coordination polymer features Am 3+ ions linked by formate l…
View article: CCDC 2178418: Experimental Crystal Structure Determination
CCDC 2178418: 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: Americium Oxalate: An Experimental and Computational Investigation of Metal–Ligand Bonding
Americium Oxalate: An Experimental and Computational Investigation of Metal–Ligand Bonding Open
A novel actinide-containing coordination polymer, [Am(C2O4)(H2O)3Cl] (Am-1), has been synthesized and structurally characterized. The crystallographic analysis reveals that the structure i…
View article: An Unexpected Isomerisation of Isoquinuclidines
An Unexpected Isomerisation of Isoquinuclidines Open
View article: From optically pure pyridinium salts to some new dihydro-2H-oxazolo[3,2-a]pyridines
From optically pure pyridinium salts to some new dihydro-2H-oxazolo[3,2-a]pyridines Open
Treatment of 2,4,6-triphenylpiridinium salts, bearing a chiral β-hydroxy alkyl N-substituent with diluted aqueous sodium hydroxide afforded four new dihydrooxazolo[3,2a]pyridines,as an almost equimolar mixture of diastereomers. However, a …
View article: CCDC 2179364: Experimental Crystal Structure Determination
CCDC 2179364: 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 2179362: Experimental Crystal Structure Determination
CCDC 2179362: 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 2179394: Experimental Crystal Structure Determination
CCDC 2179394: 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 2179395: Experimental Crystal Structure Determination
CCDC 2179395: 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 2179361: Experimental Crystal Structure Determination
CCDC 2179361: 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 2179363: Experimental Crystal Structure Determination
CCDC 2179363: 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 2179365: Experimental Crystal Structure Determination
CCDC 2179365: 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 2179391: Experimental Crystal Structure Determination
CCDC 2179391: 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 2179392: Experimental Crystal Structure Determination
CCDC 2179392: 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 2179393: Experimental Crystal Structure Determination
CCDC 2179393: 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: Plutonium Hybrid Materials: A Platform to Explore Assembly and Metal–Ligand Bonding
Plutonium Hybrid Materials: A Platform to Explore Assembly and Metal–Ligand Bonding Open
We report the synthesis of five new hybrid materials containing the [PuCl6]2- anion and charge-balancing, noncovalent interaction donating 4-X-pyridinium (X = H, Cl, Br, I) cations. Single crystals of the title compou…
View article: Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes
Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes Open
View article: Solvent effect on the <sup>195</sup>Pt NMR properties in pyridonate-bridged Pt<sup>III</sup> dinuclear complex derivatives investigated by <i>ab initio</i> molecular dynamics and localized orbital analysis
Solvent effect on the <sup>195</sup>Pt NMR properties in pyridonate-bridged Pt<sup>III</sup> dinuclear complex derivatives investigated by <i>ab initio</i> molecular dynamics and localized orbital analysis Open
Ab initio molecular dynamics and relativistic DFT calculations were combined to provide a much more realistic computational model that reproduces the large magnitudes of the PtIII–PtIII NMR coupling constants and
View article: Flow Synthesis of 2‐[Methyl(pyridin‐2‐yl)amino]ethanol: An Experimental and Computational Study
Flow Synthesis of 2‐[Methyl(pyridin‐2‐yl)amino]ethanol: An Experimental and Computational Study Open
Microreactor technology is increasingly applied in the chemical‐pharmaceutical industry for safer and more efficient drug production as compared to the traditional batch process. This technology is employed for the first time to study the …
View article: Conformational analysis and electronic interactions of some 2- [2′-(4′-sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2′-(phenylselanyl)-acetyl]-5-methylfuran
Conformational analysis and electronic interactions of some 2- [2′-(4′-sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2′-(phenylselanyl)-acetyl]-5-methylfuran Open
View article: Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO
Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO Open
View article: Dealing with Hydrogen Bonding on the Conformational Preference of 1,3-Aminopropanols: Experimental and Molecular Dynamics Approaches
Dealing with Hydrogen Bonding on the Conformational Preference of 1,3-Aminopropanols: Experimental and Molecular Dynamics Approaches Open
This study expands the knowledge on the conformational preference of 1,3-amino alcohols in the gas phase and in solution. By employing Fourier transform infrared spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, density function…
View article: Quadrupolar <sup>14</sup>N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents
Quadrupolar <sup>14</sup>N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents Open
Quadrupolar NMR spin relaxation rates and corresponding line widths were computed for the quadrupolar nucleus 14N for neat acetonitrile as well as for 1-methyl-1,3-imidazole and 1-methyl-1,3,4-triazole in different solvents. Mol…
View article: Spin–spin coupling constants in linear substituted HCN clusters
Spin–spin coupling constants in linear substituted HCN clusters Open
The indirect nuclear spin–spin coupling constants of homogeneous hydrogen-bonded HCN clusters are compared with those of inhomogeneous HCN clusters where one of the terminal HCN molecules is substituted by its isomer HNC and by LiCN. Both …
View article: CCDC 1567359: Experimental Crystal Structure Determination
CCDC 1567359: 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 …