Zobrazeno 1 - 10
of 93
pro vyhledávání: '"Obis, Castaño"'
Publikováno v:
Metallomics. 12:363-370
Mechanical forces play a key role in essential biological processes including cell growth, division, deformation, adhesion, migration and intra-cell interactions. The effect of mechanical forces in modulating the structure and properties of metal-occ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b3ab44ab6f2a347454e8e62fac109e7a
https://doi.org/10.1039/c9mt00283a
https://doi.org/10.1039/c9mt00283a
Publikováno v:
Journal of chemical theory and computation. 17(9)
Molecular dynamics simulations provide fundamental knowledge on the reaction mechanism of a given simulated molecular process. Nevertheless, other methodologies based on the "static" exploration of potential energy surfaces are usually employed to fi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b28d466bcd91097dc3c51a2a5eb0a64a
https://pubmed.ncbi.nlm.nih.gov/34351751
https://pubmed.ncbi.nlm.nih.gov/34351751
Autor:
Esmeralda Sánchez-Pavón, Javier Recio, Marco Antonio Ramirez, Belen Batanero, Koen Clays, Francisco Mendicuti, Gema Marcelo, Thais Carmona, Obis Castaño, Silvia Angelova, Jose L. Andres, Juan J. Vaquero, Ana M. Cuadro
Publikováno v:
Dyes and Pigments. 205:110323
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e794ac09fb842db9be86134c7b5b6a81
https://doi.org/10.1016/j.dyepig.2022.110323
https://doi.org/10.1016/j.dyepig.2022.110323
Autor:
Obis Castaño, Raúl Palmeiro
Publikováno v:
Journal of computational chemistryREFERENCES. 42(16)
The mechanism of 6-π electrocyclization of all-cis, mono-trans, and double-trans [10]annulene to yield 4a,8a-dihydronaphthalene has been explored at various quantum-chemical methods. The mono-trans configuration cyclizes preferentially to trans-4a,8
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::974919507d6b4694e88cb980bfab106c
https://pubmed.ncbi.nlm.nih.gov/33844309
https://pubmed.ncbi.nlm.nih.gov/33844309
Autor:
Luis Manuel Frutos, David Sucunza, Alberto Abengózar, Patricia García-García, Juan J. Vaquero, Adrián Pérez-Redondo, Diego Sampedro, Obis Castaño
Publikováno v:
Organic Letters. 19:3458-3461
4a-Aza-10a-boraphenanthrene has been synthesized in only four steps from commercially available materials with a remarkable overall yield of 62%. In contrast to other BN-isosteres of phenathrene, this isomer is weakly fluorescent, which has been expl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::61dc79caf05f5a777980744c11a3f0cc
https://doi.org/10.1021/acs.orglett.7b01435
https://doi.org/10.1021/acs.orglett.7b01435
Autor:
Obis Castaño, Tatiana Cañeque, Jose L. Andres, Juan J. Vaquero, Javier Pérez-Moreno, Koen Clays, Julio Alvarez-Builla, Ana M. Cuadro
Publikováno v:
Dyes and Pigments. 101:116-121
An azonia cation has been explored for the first time as an acceptor unit in charged π-donor π-acceptor chromophores. Initial experimental and theoretical data show that quinolizinium, the simplest heteroaromatic azonia cation, behaved as a good ac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5a0e54b289b0c48f1600501e19bb7b95
https://doi.org/10.1016/j.dyepig.2013.09.031
https://doi.org/10.1016/j.dyepig.2013.09.031
Autor:
Obis Castaño, Cristina García-Iriepa, Luis Manuel Frutos, Marco Marazzi, Daniel Rivero, Alberto López-Delgado, Felipe Zapata, Miguel Ángel Fernández-González, Manuel Temprado
Publikováno v:
Journal of Chemical Theory and Computation. 8:3293-3302
A methodology for the prediction of excitation energies for substituted chromophores on the basis of ground state structures has been developed. The formalism introduces the concept of "structural substituent excitation energy effect" for the rationa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff1b0820c78e8d598ce044e839747997
https://doi.org/10.1021/ct300597u
https://doi.org/10.1021/ct300597u
Autor:
Obis Castaño, Diego Sampedro, Miguel A. Rodríguez, Pedro J. Campos, Marina Blanco-Lomas, Luis Manuel Frutos, Marco Marazzi
Publikováno v:
Tetrahedron. 68:730-736
The photocyclization of azadienes to yield quinolines has been studied by means of CASPT2//CASSCF calculations. In order to study this extensive family of compounds, a minimal model system keeping the fundamental key features of this kind of compound
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::de7229a748a1fa3830e659adc361c66b
https://doi.org/10.1016/j.tet.2011.10.101
https://doi.org/10.1016/j.tet.2011.10.101
Autor:
Obis Castaño, Pascual Royo, Eberhardt Herdtweck, Marta E. G. Mosquera, Luis Manuel Frutos, Javier Sánchez-Nieves
Publikováno v:
Inorganic Chemistry. 49:10642-10648
Hydrolysis of [NbCp'Cl(4)] (Cp' = η(5)-C(5)H(4)SiMe(3)) with the water adduct H(2)O·B(C(6)F(5))(3) afforded the oxo-borane compound [NbCp'Cl(2){O·B(C(6)F(5))(3)}] (2a). This compound reacted with [MgBz(2)(THF)(2)] giving [NbCp'Bz(2){O·B(C(6)F(5))
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c9d35e8f40eca274395c3523032c0ac7
https://doi.org/10.1021/ic1016609
https://doi.org/10.1021/ic1016609
Autor:
Koen Clays, Francisco Mendicuti, Tatiana Cañeque, Ana M. Cuadro, Juan J. Vaquero, Obis Castaño, Javier Pérez-Moreno, Gema Marcelo, Jose L. Andres, Julio Alvarez-Builla
Publikováno v:
European Journal of Organic Chemistry. 2010:6323-6330
A variety of alkynylazinium cationic (D-π-A + ) chromophores were prepared in good yields by the reaction of bromoazinium (pyridinium, quinolinium, and isoquinolinium iodides) with alkynes under Sonogashira conditions. The analysis of the experiment
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d6b8ed60f61a879d618535158d41f30d
https://doi.org/10.1002/ejoc.201000816
https://doi.org/10.1002/ejoc.201000816