Correlations of Crystal Structure and Solubility in Organic Salts: The Case of the Antiplasmodial Drug Piperaquine

Autor: Giovanni Macetti, Silvia Rizzato, Pietro Sacchi, Laura Loconte, Leonardo Lo Presti

Publikováno v: Sacchi, P, Loconte, L, Macetti, G, Rizzato, S & Lo Presti, L 2019, ' Correlations of Crystal Structure and Solubility in Organic Salts : The Case of the Antiplasmodial Drug Piperaquine ', Crystal Growth and Design, vol. 19, no. 2, pp. 1399-1410 . https://doi.org/10.1021/acs.cgd.8b01794

Five organic salts of the antiplasmodial drug piperaquine (PQ, C 29 H 32 Cl 2 N 6 ) were synthesized and characterized by X-ray diffraction methods. The corresponding solubilities in water and acetic acid solutions were evaluated in the 20-50 °C (29

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb6a578e6c108d241b8bce8b914aaf34
https://doi.org/10.1021/acs.cgd.8b01794

Intermolecular Recognition of the Antimalarial Drug Chloroquine: A Quantum Theory of Atoms in Molecules–Density Functional Theory Investigation of the Hydrated Dihydrogen Phosphate Salt from the 103 K X-ray Structure

Autor: Giovanni Macetti, Carlo Gatti, Laura Loconte, Silvia Rizzato, Leonardo Lo Presti

Publikováno v: Macetti, G, Loconte, L, Rizzato, S, Gatti, C & Lo Presti, L 2016, ' Intermolecular Recognition of the Antimalarial Drug Chloroquine : A Quantum Theory of Atoms in Molecules-Density Functional Theory Investigation of the Hydrated Dihydrogen Phosphate Salt from the 103 K X-ray Structure ', Crystal Growth & Design, vol. 16, no. 10, pp. 6043-6054 . https://doi.org/10.1021/acs.cgd.6b01069
Crystal growth & design 16 (2016): 6043–6054. doi:10.1021/acs.cgd.6b01069
info:cnr-pdr/source/autori:Macetti, Giovanni; Loconte, Laura; Rizzato, Silvia; Gatti, Carlo; Lo Presti, Leonardo/titolo:Intermolecular Recognition of the Antimalarial Drug Chloroquine: A Quantum Theory of Atoms in Molecules-Density Functional Theory Investigation of the Hydrated Dihydrogen Phosphate Salt from the 103 K X-ray Structure/doi:10.1021%2Facs.cgd.6b01069/rivista:Crystal growth & design/anno:2016/pagina_da:6043/pagina_a:6054/intervallo_pagine:6043–6054/volume:16

The relevant noncovalent interaction patterns responsible for intermolecular recognition of the antiplasmodial chloroquine (CQ) in its bioactive diprotonated form, CQH(2)(2+), are investigated. Chloroquine dihydrogen phosphate hydrated salt (P2(1)/c)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43cb76358c2a9e6b48b249e2c66ebdfb
https://doi.org/10.1021/acs.cgd.6b01069

Unraveling the Cooperative Mechanism of Visible-Light Absorption in Bulk N,Nb Codoped TiO2 Powders of Nanomaterials

Autor: Guido Soliveri, Cesare Oliva, Leonardo Lo Presti, Giuseppe Cappelletti, Chiara Aieta, Laura Loconte, Chiara Marchiori, Silvia Ardizzone, Daniela Meroni, Michele Ceotto, Giovanni Di Liberto, S. Cappelli

Publikováno v: Scopus-Elsevier
Marchiori, C, Di Liberto, G, Soliveri, G, Loconte, L, Lo Presti, L, Meroni, D, Ceotto, M, Oliva, C, Cappelli, S, Cappelletti, G, Aieta, C & Ardizzone, S 2014, ' Unraveling the cooperative mechanism of visible-light absorption in bulk N,Nb codoped TiO 2 powders of nanomaterials ', The Journal of Physical Chemistry Part C, vol. 118, no. 41, pp. 24152-24164 . https://doi.org/10.1021/jp507143z
Journal of physical chemistry. C 118 (2014): 24152–24164. doi:10.1021/jp507143z
info:cnr-pdr/source/autori:Marchiori, Chiara; Di Liberto, Giovanni; Soliveri, Guido; Loconte, Laura; Lo Presti, Leonardo; Meroni, Daniela; Ceotto, Michele; Oliva, Cesare; Cappelli, Serena; Cappelletti, Giuseppe; Aieta, Chiara; Ardizzone, Silvia/titolo:Unraveling the Cooperative Mechanism of Visible-Light Absorption in Bulk N,Nb Codoped TiO2 Powders of Nanomaterials/doi:10.1021%2Fjp507143z/rivista:Journal of physical chemistry. C/anno:2014/pagina_da:24152/pagina_a:24164/intervallo_pagine:24152–24164/volume:118

N,Nb-codoping has recently been proposed as a promising strategy to enhance the activity of nanostructured TiO2 under visible irradiation. Here, we suggest a possible electronic mechanism to account for the observed visible absorption improvement. Th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d84af59aedbae7762b4516673818791
https://doi.org/10.1021/jp507143z

Towards the understanding of structure-properties relationships in N,Nb doped TiO2 nanopowders: a multidisciplinary experimental and DFT approach

Autor: Leonardo Lo Presti, Michele Ceotto, Daniela Meroni, Francesca Spadavecchia, Laura Loconte, Luigi Falciola, Giuseppe Cappelletti, Silvia Ardizzone

Publikováno v: Sagamore XVIII Conference on Electron Charge Spin and Momentum Densities, pp. S8-P1, 114, S. Margherita di Pula, Sardinia, Italy, 7-12 giugno 2015
info:cnr-pdr/source/autori:Leonardo Lo Presti, Michele Ceotto, Daniela Meroni, Francesca Spadavecchia, Laura Loconte, Luigi Falciola, Giuseppe Cappelletti, Silvia Ardizzone/congresso_nome:Sagamore XVIII Conference on Electron Charge Spin and Momentum Densities/congresso_luogo:S. Margherita di Pula, Sardinia, Italy/congresso_data:7-12 giugno 2015/anno:2015/pagina_da:S8-P1, 114/pagina_a:/intervallo_pagine:S8-P1, 114

The photocatalytic activity of doped TiO2 nanopowders in the visible region strongly depends on the close, yet not fully understood, interplay among local lattice distortions, nature and concentration of point defects and bulk electronic states. [1]

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=cnr_________::ac211b56757ec6e536bf949a6e0ef2b9
https://publications.cnr.it/doc/343274

Rationalizing the Lacking of Inversion Symmetry in a Noncentrosymmetric Polar Racemate: An Experimental and Theoretical Study

Autor: Lucia Tamborini, Leonardo Lo Presti, Mattia Sist, Carlo Gatti, Laura Loconte, Andrea Pinto

Publikováno v: Crystal growth & design 14 (2014): 5822–5833. doi:10.1021/cg501074x
info:cnr-pdr/source/autori:Leonardo Lo Presti, Mattia Sist, Laura Loconte, Andrea Pinto, Lucia Tamborini, and Carlo Gatti/titolo:Rationalizing the Lacking of Inversion Symmetry in a Noncentrosymmetric Polar Racemate: An Experimental and Theoretical Study/doi:10.1021%2Fcg501074x/rivista:Crystal growth & design/anno:2014/pagina_da:5822/pagina_a:5833/intervallo_pagine:5822–5833/volume:14
Lo Presti, L, Sist, M, Loconte, L, Pinto, A, Tamborini, L & Gatti, C 2014, ' Rationalizing the lacking of inversion symmetry in a noncentrosymmetric polar racemate : An experimental and theoretical study ', Crystal Growth & Design, vol. 14, no. 11, pp. 5822-5833 . https://doi.org/10.1021/cg501074x

The total charge density of PYRAC, a polar (Pca21) organic racemate with Z? = 2, was derived from high-resolution single-crystal X-ray diffraction data at T = 100(2) K and periodic DFT calculations. The PYRAC asymmetric unit consists of a hydrogen-bo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::726f7b85406bc20925377942be10a4d1
https://publications.cnr.it/doc/288266