Zobrazeno 1 - 10
of 64
pro vyhledávání: '"J.J. Quirante"'
Autor:
J.J. Quirante, Saturnino Calvo-Losada
Publikováno v:
Axiomathes. 32:1-41
A novel non-classical mereological concept (Molecule in Atoms-of) built up by blending the Metaphysics of Xavier Zubiri and the Quantum Theory of Atoms in Molecules (QTAIM) of R. F. W. Bader is proposed. It is argued that this philosophical concept i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::50a5ccfe77f03d9bbee8df71e4a4ae2c
https://doi.org/10.1007/s10516-020-09497-5
https://doi.org/10.1007/s10516-020-09497-5
Autor:
Antonio Romero-Carrasco, Francisco Sarabia, M. S. Pino‐Gonzalez, Saturnino Calvo-Losada, J.J. Quirante, N. Oña-Bernal
Publikováno v:
RSC Adv.. 7:50367-50371
The synthesis of novel tetrazolo azepanes from azido nitriles by 1,3 intramolecular dipolar cycloaddition starting from monosaccharide derivatives is described. A quantum chemical topological study on the intramolecular cyclization process has been c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b0a40d6369817611717f1aadd6141934
https://doi.org/10.1039/c7ra10899k
https://doi.org/10.1039/c7ra10899k
Autor:
J.J. Quirante, Saturnino Calvo-Losada
Publikováno v:
Journal of Molecular Modeling. 23
The regioselectivity of the dinuclear-Cu(I)-catalyzed version of the Huisgen reaction, abbreviated in this paper to Cu2AAC, was analyzed using quantum topological methods in order to study how the electronic charge distribution evolved along differen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a29c495f938a384ed0acd116c34513c2
https://doi.org/10.1007/s00894-017-3500-z
https://doi.org/10.1007/s00894-017-3500-z
Autor:
J.J. Quirante, J. Martín-Ortiz
Publikováno v:
Theoretical Chemistry Accounts. 128:327-339
Thermal fragmentation of 2-methyloxetane (2MO), which yields two different sets of products by virtue of ring asymmetry, was studied theoretically by using DFT, MPn and CASPT2//CASSCF methods. At the MPn and DFT theoretical levels, only concerted tra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d1ac614f8709bd5117eb0efcf7f5b7f4
https://doi.org/10.1007/s00214-010-0859-7
https://doi.org/10.1007/s00214-010-0859-7
Autor:
Bohdan Snovydovych, J.J. Quirante, Francisco J. Ramírez, Juan Casado, Juan T. López Navarrete, Andreas Schmidt
Publikováno v:
Phys. Chem. Chem. Phys.. 11:341-348
Indazolium-3-carboxylate is a molecule that can be found as the nucleus of several pseudo-cross-conjugated mesomeric betaines, such as the alkaloid nigellicine. From a chemical point of view, one of the more interesting properties of this class of mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e4b8ea0d90d2f8f31b82231b5841713
https://doi.org/10.1039/b812597j
https://doi.org/10.1039/b812597j
Autor:
J.J. Quirante, Juan T. López Navarrete, María Moreno Oliva, Juan Casado, Tetsuo Otsubo, Rocío Ponce Ortiz, Mari Carmen Ruiz Delgado, Kazuo Takimiya
Publikováno v:
The Journal of Physical Chemistry A. 110:7422-7430
In this work, the interactions between heteroatoms (S, Se, and Te) and conjugated skeletons are analyzed. The study is carried out by using electronic absorption and fluorescence spectroscopies, electrochemistry, vibrational Raman spectroscopy, and t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::61f07f116a79b1c3d2e826eacd7ae01e
https://doi.org/10.1021/jp061154p
https://doi.org/10.1021/jp061154p
Autor:
Juan T. López Navarrete, J.J. Quirante, Tetsuo Otsubo, Juan Casado, Kazuo Takimiya, Víctor Hernández
Publikováno v:
The Journal of Physical Chemistry B. 108:7611-7619
Two isomeric dithienyl naphthodithiophenes and their corresponding polymers have been thoroughly studied by using a combination of spectroscopic, electrochemical, and quantum chemistry techniques. The change between the syn and anti configuration of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ed5f9035c003a8df17964c0407ca441
https://doi.org/10.1021/jp040110i
https://doi.org/10.1021/jp040110i
Publikováno v:
The journal of physical chemistry. B. 119(4)
The distinct role of the Cu(I) in the Huisgen dipolar cycloaddition of azides to alkynes (denoted as CuAAC) is disclosed by following the evolution of the topology of the Laplacian of the electronic charge density, ∇(2)ρ(r), and its gradient vecto
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a648fe82eb6dc054f23bfae3daf952a9
https://pubmed.ncbi.nlm.nih.gov/25489972
https://pubmed.ncbi.nlm.nih.gov/25489972
Publikováno v:
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103:423-430
The influence of protecting the hydroxyl group of a β-oxy-α-diazo carbonyl compound on the competition between the Wolff rearrangement (WR) and the [1,2]-hydrogen shift (HS) was investigated theoretically. Stationary points on the potential-energy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cabcf8d83be87ef927d703d3906a952f
https://doi.org/10.1007/s002149900062
https://doi.org/10.1007/s002149900062
Publikováno v:
The Journal of Physical Chemistry B. 103:7145-7150
A quantum chemical investigation of the solvent effects on the competition between the Wolff transposition and 1,2-H-shift in β-hydroxy-ketocarbenes in aqueous solution was carried out at the B3LYP/6-31G** level of theory. The inclusion of solvent e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::076584b2ff9a9b71aa1f9a1919181ccb
https://doi.org/10.1021/jp9909863
https://doi.org/10.1021/jp9909863