Search Results - "Destro, Riccardo"

Anharmonic Thermal Motion Modelling in the Experimental XRD Charge Density Determination of 1-Methyluracil at T = 23 K by Destro, Riccardo, Roversi, Pietro, Barzaghi, Mario, Lo Presti, Leonardo

“…The experimental electron density distribution (EDD) of 1-methyluracil (1-MUR) was obtained by single crystal X-ray diffraction (XRD) experiments at 23 K. Four…”
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On the Charge Density Refinement of Odd-Order Multipoles Invariant under Crystal Point Group Symmetry by Roversi, Pietro, Destro, Riccardo

“…Charge density studies utilise a multipolar expansion of the atomic density (and the associated atomic scattering factor) in order to model asphericity…”
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Experimental Charge Density Analysis and Electrostatic Properties of Crystalline 1,3-Bis(Dimethylamino)Squaraine and Its Dihydrate from Low Temperature (T = 18 and 20 K) XRD Data by Destro, Riccardo, Roversi, Pietro, Soave, Raffaella, Hovestad, Arjan, Lo Presti, Leonardo

“…Multipolar refinements of structural models fitting extensive sets of X-ray diffraction (XRD) data from single crystals of 1,3-bis(dimethylamino)squaraine [SQ,…”
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Fundamental Properties and Nature of CH··O Interactions in Crystals on the Basis of Experimental and Theoretical Charge Densities. The Case of 3,4-Bis(dimethylamino)-3-cyclobutene-1,2-dione (DMACB) Crystal by Gatti, Carlo, May, Emanuela, Destro, Riccardo, Cargnoni, Fausto

“…The CH··O contacts in the 3,4-bis(dimethylamino)-3-cyclobutene-1,2-dione (DMACB) crystal have been characterized through a topological analysis of its…”
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Physicochemical Properties of Zwitterionic l- and dl-Alanine Crystals from Their Experimental and Theoretical Charge Densities by Destro, Riccardo, Soave, Raffaella, Barzaghi, Mario

“…The total experimental electron density distributions ρ(r) of zwitterionic l- and dl-alanine crystals, as derived from extensive sets of X-ray diffracted…”
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Competing CO···CO, C–H···O, Cl···O, and Cl···Cl Interactions Governing the Structural Phase Transition of 2,6-Dichloro‑p‑benzoquinone at T c = 122.6 K by Destro, Riccardo, Sartirana, Elisabetta, Loconte, Laura, Soave, Raffaella, Colombo, Pietro, Destro, Claudio, Lo Presti, Leonardo

“…2,6-Dichloro-p-benzoquinone (DCBQ) has been investigated by single-crystal X-ray diffraction experiments in the T range of 300–21 K and quantum-mechanical…”
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Progress in the Understanding of the Key Pharmacophoric Features of the Antimalarial Drug Dihydroartemisinin: An Experimental and Theoretical Charge Density Study by Saleh, Gabriele, Soave, Raffaella, Lo Presti, Leonardo, Destro, Riccardo

“…The accurate, experimental charge density distribution, ρ(r), of the potent antimalarial drug dihydroartemisinin (DHA) has been derived for the first time from…”
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Anharmonic motions versus dynamic disorder at the Mg ion from the charge densities in pyrope (Mg3Al2Si3O12) crystals at 30 K: six of one, half a dozen of the other by Destro, Riccardo, Ruffo, Riccardo, Roversi, Pietro, Soave, Raffaella, Loconte, Laura, Lo Presti, Leonardo

“…The possible occurrence of static/dynamic disorder at the Mg site in pyrope (Mg3Al2Si3O12), with or without anharmonic contribution to the thermal vibrations…”
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Single N–C Bond Becomes Shorter than a Formally Double NC Bond in a Thiazete-1,1-dioxide Crystal: An Experimental and Theoretical Study of Strong Crystal Field Effects by Lo Presti, Leonardo, Orlando, Ahmed M, Loconte, Laura, Destro, Riccardo, Ortoleva, Emanuele, Soave, Raffaella, Gatti, Carlo

“…3-Diethylamino-4-(4-methoxyphenyl)-1,1-dioxo-4H-1λ6,2-thiazete-4-carbonitrile (DTC) is a synthetic compound that exhibits a significant similarity with…”
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Rationalizing the Effect of Halogenation on the Molecular Structure of Simple Cyclobutene Derivatives by Topological Real-Space Analysis of Their Electron Density by Presti, Leonardo Lo, Ellern, Arkady, Destro, Riccardo, Soave, Raffaella, Lunelli, Bruno

“…The accurate gas-phase equilibrium structures on the ground-state potential energy surface of the complete series of fluorinated and chlorinated cyclobutene…”
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Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results by Munshi, Parthapratim, Madsen, Anders Ø., Spackman, Mark A., Larsen, Sine, Destro, Riccardo

“…Anisotropic displacement parameters (ADPs) are compared for H atoms estimated using three recently described procedures, both among themselves and with neutron…”
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On the Interplay between CH···O and OH···O Interactions in Determining Crystal Packing and Molecular Conformation:  An Experimental and Theoretical Charge Density Study of the Fungal Secondary Metabolite Austdiol (C12H12O5) by Lo Presti, Leonardo, Soave, Raffaella, Destro, Riccardo

“…The total experimental electron density ρ(r), its Laplacian ∇2ρ(r), the molecular dipole moment, the electrostatic potential φ(r), and the intermolecular…”
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Approximate anisotropic displacement parameters for H atoms in molecular crystals by Roversi, Pietro, Destro, Riccardo

“…Anisotropic displacement parameters for H atoms in molecular crystals are calculated with a simplified model that uses approximate vibrational modes,…”
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Effect of Methoxy Substituents on the Structural and Electronic Properties of Fluorinated Cyclobutenes: A Study of Hexafluorocyclobutene and Its Vinyl Methoxy Derivatives by XRD and Periodic DFT Calculations by Lo Presti, Leonardo, Ellern, Arkady, Destro, Riccardo, Lunelli, Bruno

“…The effect of the methoxy substituent on the structure, crystal packing, and electrostatic properties of hexafluorocyclobutene (C4F6) was investigated in the…”
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Progress in the Understanding of Drug-Receptor Interactions, Part 2: Experimental and Theoretical Electrostatic Moments and Interaction Energies of an Angiotensin II Receptor Antagonist (C30H30N6O3S) by Soave, Raffaella, Barzaghi, Mario, Destro, Riccardo

“…A combined experimental and theoretical charge density study of an angiotensin II receptor antagonist (1) is presented focusing on electrostatic properties…”
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Anharmonic motions versus dynamic disorder at the Mg ion from the charge densities in pyrope (Mg3Al2Si3O12) crystals at 30K: six of one, half a dozen of the other by Destro, Riccardo, Ruffo, Riccardo, Roversi, Pietro, Soave, Raffaella, Loconte, Laura, Lo Presti, Leonardo

“…The possible occurrence of static/dynamic disorder at the Mg site in pyrope (Mg3Al2Si3O12), with or without anharmonic contribution to the thermal vibrations…”
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A low-temperature (23 K) study of L-alanine by Destro, Riccardo, Marsh, Richard E, Bianchi, Riccardo

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Competing C=O···C=O, C―H···O, Cl···O, and Cl...Cl Interactions Governing the Structural Phase Transition of 2,6-Dichloro-p-benzoquinone at Tc = 122.6 K by DESTRO, Riccardo, SARTIRANA, Elisabetta, LOCONTE, Laura, SOAVE, Raffaella, COLOMBO, Pietro, DESTRO, Claudio, PRESTI, Leonardo Lo

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On the interplay between CH...O and OH...O interactions in determining crystal packing and molecular conformation: an experimental and theoretical charge density study of the fungal secondary metabolite austdiol (C12H12O5) by Lo Presti, Leonardo, Soave, Raffaella, Destro, Riccardo

“…The total experimental electron density rho(r), its Laplacian inverted delta(2)rho(r), the molecular dipole moment, the electrostatic potential phi(r), and the…”
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Electron Density Investigation of a Push-Pull Ethylene (C14H24N2O2⋅H2O) by X-ray Diffraction at T = 21 K by Forni, Alessandra, Destro, Riccardo

“…The electron charge distribution in a strongly twisted push–pull ethylene [PPE, 3‐(1,3‐diisopropyl‐2‐imidazolidinylidene)‐2,4‐pentanedione] has been determined…”
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