Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Raúl Palmeiro"'
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:
Alessio Valentini, Daniel Rivero, Felipe Zapata, Cristina García-Iriepa, Marco Marazzi, Raúl Palmeiro, Ignacio Fdez. Galván, Diego Sampedro, Massimo Olivucci, Luis Manuel Frutos
Publikováno v:
Angewandte Chemie. 129:3900-3904
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ac8cd94a581bcc13ac3d249f2f6c86f7
https://doi.org/10.1002/ange.201611265
https://doi.org/10.1002/ange.201611265
Autor:
Felipe Zapata, Diego Sampedro, Daniel Rivero, Raúl Palmeiro, Miguel Ángel Fernández-González, Cristina García-Iriepa, Luis Manuel Frutos, Alessio Valentini
Publikováno v:
Journal of Chemical Theory and Computation. 11:3740-3745
Photoreactivity can be influenced by mechanical forces acting over a reacting chromophore. Nevertheless, the specific effect of the external forces in the photoreaction mechanism remains essentially unknown. Conical intersections are key structures i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf989cd26c707572341fa2052c865136
https://doi.org/10.1021/acs.jctc.5b00375
https://doi.org/10.1021/acs.jctc.5b00375
Autor:
Cristina García-Iriepa, Marco Marazzi, Ignacio Fdez. Galván, Raúl Palmeiro, Alessio Valentini, Dipl.-Chem. Daniel Rivero, Diego Sampedro, Luis Manuel Frutos, Massimo Olivucci, Felipe Zapata
Publikováno v:
Angewandte Chemie (International ed. in English). 56(14)
The quantum yield of a photochemical reaction is one of the most fundamental quantities in photochemistry, as it measures the efficiency of the transduction of light energy into chemical energy. Nature has evolved photoreceptors in which the reactivi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16ae7ca88bedbadd82f09546ec3c0892
https://pubmed.ncbi.nlm.nih.gov/28251753
https://pubmed.ncbi.nlm.nih.gov/28251753
Autor:
Raúl Palmeiro, Obis Castaño
Publikováno v:
International Journal of Quantum Chemistry. 107:2687-2696
There are currently two definitions of valley ridge inflection point on an adiabatic potential energy surface (PES), one introduced by Basilevsky and the other by Valtazanos and Ruedenberg. Here, we investigate the validity of both definitions on bid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f6acb4a2ad72b34bd0d4eb663dae5595
https://doi.org/10.1002/qua.21517
https://doi.org/10.1002/qua.21517
Publikováno v:
Journal of Computational Chemistry. 23:732-736
The present study of the cyclooctatetraene potential energy surface shows the presence of a bifurcation (valley ridge inflection point) in the intrinsic reaction coordinate path between the two transition states of D8h and D4h symmetries. This result
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::08cc7e804779fa020ac4b88a72028d9f
https://doi.org/10.1002/jcc.10013
https://doi.org/10.1002/jcc.10013
Publikováno v:
International Journal of Quantum Chemistry. 86:422-425
In the present communication two existing definitions of valley ridge inflection, (VRI), point, one attributed to Valtazanos and Ruedenberg and the other one to Basilevsky are discussed. From our study we conclude that both definitions are not equiva
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7cc8c27812e18b1a8d0f0f09b2cdfa5f
https://doi.org/10.1002/qua.1109
https://doi.org/10.1002/qua.1109
Autor:
Raúl Palmeiro, Jesús Valenciano, Obis Castaño, Juan J. Vaquero, Julio Alvarez-Builla, Ana M. Cuadro
Publikováno v:
The Journal of Organic Chemistry. 64:9001-9010
2-Alkoxycarbonylpyridinium N-aminides behave as 1,3-dipoles toward acetylenic compounds and as 1,4-nucleophile−electrophiles with heterocumulenes in a [4 + 2] cyclocondensation process, yielding in the latter case conjugated mesomeric betaines. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::809feefe7591583918033e37f1fc93d1
https://doi.org/10.1021/jo9909655
https://doi.org/10.1021/jo9909655
Publikováno v:
The Journal of Chemical Physics. 108:203-207
We present a theoretical study of the cyclooctatetraene (COT) molecule. Seven COT structures are located on the singlet ground state potential energy surface. Four of them, which present D2d (tub), Cs (bicyclo[4.2.0]octa-2,4,7-triene or BOT), C2h (ch
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ce0081aa4c893e7e33ccfcc0ae7efc37
https://doi.org/10.1063/1.475388
https://doi.org/10.1063/1.475388
Autor:
Luis Blancafort, Luis-Manuel Frutos, Michael A. Robb, R. Gomperts, José-Luis Andrés, Rafael Notario, Obis Castaño, Raúl Palmeiro
Publikováno v:
Angewandte Chemie. 112:2168-2170
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fb40eda680b0ad10f1a195ca3a346bec
https://doi.org/10.1002/1521-3757(20000616)112:12<2168::aid-ange2168>3.0.co
https://doi.org/10.1002/1521-3757(20000616)112:12<2168::aid-ange2168>3.0.co