An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
The Jerusalem Symposia on Quantum Chemistry and Biochemistry, 1981
The possibility of a rigorous determination of the structure of collision complexes has been eval... more The possibility of a rigorous determination of the structure of collision complexes has been evaluated using the systems dimethylaceta-mide-benzene and caffeine-benzene. Simulation of the experimental chemical shifts by means of ring-current contributions is very good for protons but is only rough for all carbon shifts, thus yielding only approximate equilibrium structures for the complexes. The possible causes of the discrepancies of the carbon shifts are critically discussed in terms of specific changes in electron density induced by complexation and/or of possible contributions from several 1:1 complexes.
... Salvatore Andlni, Luclano Ferrara, Plero A. Temussi, * Istituto Chimico, University of Naples... more ... Salvatore Andlni, Luclano Ferrara, Plero A. Temussi, * Istituto Chimico, University of Naples, Naples, Italy ... In the case of interest tQ us the equation that relates observed shifts to formation constants and limiting shifts of 1:l and 1:2 complexes, as derived by Dodson et al.,l' reads ...
... known that empirical force field methods are not yet very reliable in the case of polyfunctio... more ... known that empirical force field methods are not yet very reliable in the case of polyfunctional compoundse and, in particular, the problem of the lone pairs appears not to be solved satisfactorily.s Hence, we have chosen the PC ~ O method,l0 op-timizing the bond polarities ...
... OF C^N* IONS: AN ALTERNATIVE MECHANISM Vincenzo BARONE, Francesco LEU Dipartimento dl Chimica... more ... OF C^N* IONS: AN ALTERNATIVE MECHANISM Vincenzo BARONE, Francesco LEU Dipartimento dl Chimica, Universita di Napoli, via Mezzocannone, 4, 80134 Naples, Italy Pasquale GRANDE, Nino RUSSO and ... References [1] N. Uccella, I. Howe and DH Williams, ]. Chem. ...
... 36 (1978) 143; JB Wooten, GB Savitsky, J. Jacobus, AL Beyerlein and JW Emsley, J. Chem. Phys.... more ... 36 (1978) 143; JB Wooten, GB Savitsky, J. Jacobus, AL Beyerlein and JW Emsley, J. Chem. Phys. 70 (1979) 438. [10] MP Simonnin, MJ Pouet, JM Cense and C. Paulmier, Org. Magn. Reson. 8 (1976) 508. [11 ] P. Bucci, G. Chidichimo, F. Lelj, M. Longeri and N. Russo, J. Chem. ...
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
Carbon-based nanostructures, i.e. fullerene, carbon nanotubes, and graphene, have been widely stu... more Carbon-based nanostructures, i.e. fullerene, carbon nanotubes, and graphene, have been widely studied as materials for the fabrication of solar cells. Significant efforts have been also devoted to using these nanocarbons for the realization of active layers able to improve the overall performance of photovoltaic devices. In particular, photoactive hybrid structures made of phthalocyanines or porphyrins with single-wall carbon nanotubes (SWNTs) and graphene layers have been recently investigated. 1-4 In fact, tetrapyrrole macrocycles can both absorb light in the visible range and transfer/accept photogenerated electrons, 5,6 then resulting promising light acceptors in organic photovoltaics (OPVs). In these hybrids the linkage between the macrocycle and the carbon surface is due to either covalent bonds or noncovalent p p interactions often mediated by pyrene units. Looking for novel light acceptors for efficient OPVs, we focused on pyrene derivatives of thio-alkylporphyrazines, tetra...
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
The Jerusalem Symposia on Quantum Chemistry and Biochemistry, 1981
The possibility of a rigorous determination of the structure of collision complexes has been eval... more The possibility of a rigorous determination of the structure of collision complexes has been evaluated using the systems dimethylaceta-mide-benzene and caffeine-benzene. Simulation of the experimental chemical shifts by means of ring-current contributions is very good for protons but is only rough for all carbon shifts, thus yielding only approximate equilibrium structures for the complexes. The possible causes of the discrepancies of the carbon shifts are critically discussed in terms of specific changes in electron density induced by complexation and/or of possible contributions from several 1:1 complexes.
... Salvatore Andlni, Luclano Ferrara, Plero A. Temussi, * Istituto Chimico, University of Naples... more ... Salvatore Andlni, Luclano Ferrara, Plero A. Temussi, * Istituto Chimico, University of Naples, Naples, Italy ... In the case of interest tQ us the equation that relates observed shifts to formation constants and limiting shifts of 1:l and 1:2 complexes, as derived by Dodson et al.,l' reads ...
... known that empirical force field methods are not yet very reliable in the case of polyfunctio... more ... known that empirical force field methods are not yet very reliable in the case of polyfunctional compoundse and, in particular, the problem of the lone pairs appears not to be solved satisfactorily.s Hence, we have chosen the PC ~ O method,l0 op-timizing the bond polarities ...
... OF C^N* IONS: AN ALTERNATIVE MECHANISM Vincenzo BARONE, Francesco LEU Dipartimento dl Chimica... more ... OF C^N* IONS: AN ALTERNATIVE MECHANISM Vincenzo BARONE, Francesco LEU Dipartimento dl Chimica, Universita di Napoli, via Mezzocannone, 4, 80134 Naples, Italy Pasquale GRANDE, Nino RUSSO and ... References [1] N. Uccella, I. Howe and DH Williams, ]. Chem. ...
... 36 (1978) 143; JB Wooten, GB Savitsky, J. Jacobus, AL Beyerlein and JW Emsley, J. Chem. Phys.... more ... 36 (1978) 143; JB Wooten, GB Savitsky, J. Jacobus, AL Beyerlein and JW Emsley, J. Chem. Phys. 70 (1979) 438. [10] MP Simonnin, MJ Pouet, JM Cense and C. Paulmier, Org. Magn. Reson. 8 (1976) 508. [11 ] P. Bucci, G. Chidichimo, F. Lelj, M. Longeri and N. Russo, J. Chem. ...
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
Carbon-based nanostructures, i.e. fullerene, carbon nanotubes, and graphene, have been widely stu... more Carbon-based nanostructures, i.e. fullerene, carbon nanotubes, and graphene, have been widely studied as materials for the fabrication of solar cells. Significant efforts have been also devoted to using these nanocarbons for the realization of active layers able to improve the overall performance of photovoltaic devices. In particular, photoactive hybrid structures made of phthalocyanines or porphyrins with single-wall carbon nanotubes (SWNTs) and graphene layers have been recently investigated. 1-4 In fact, tetrapyrrole macrocycles can both absorb light in the visible range and transfer/accept photogenerated electrons, 5,6 then resulting promising light acceptors in organic photovoltaics (OPVs). In these hybrids the linkage between the macrocycle and the carbon surface is due to either covalent bonds or noncovalent p p interactions often mediated by pyrene units. Looking for novel light acceptors for efficient OPVs, we focused on pyrene derivatives of thio-alkylporphyrazines, tetra...
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