Zobrazeno 1 - 10
of 534
pro vyhledávání: '"E. Del Bene"'
Publikováno v:
Molecules, Vol 26, Iss 11, p 3086 (2021)
Ab initio MP2/aug’-cc-pVTZ calculations have been carried out to identify and characterize equilibrium structures and transition structures on the 1-oxo-3-hydroxy-2-propene: Lewis acid potential energy surfaces, with the acids LiH, LiF, BeH2, and B
Externí odkaz:
https://doaj.org/article/0dc7a7965eea43e9bdda81d866cb4d10
Publikováno v:
Molecules, Vol 25, Iss 12, p 2846 (2020)
Ab initio MP2/aug’-cc-pVTZ calculations have been performed to determine the structures and binding energies of complexes formed by phosphatetrahedrane, P(CH)3, and HF, HCl, and ClF. Four types of complexes exist on the potential energy surfaces. I
Externí odkaz:
https://doaj.org/article/86b07a1d69074b6eba9c38e3bf917ee1
Publikováno v:
Molecules, Vol 24, Iss 18, p 3232 (2019)
Ab initio Møller−Plesset perturbation theory (MP2)/aug’-cc-pVTZ calculations have been carried out in search of complexes, molecules, and transition structures on HN(CH)SX:SCO potential energy surfaces for X = F, Cl, NC, CCH, H, and CN. Equilibr
Externí odkaz:
https://doaj.org/article/4c0f77b4b2bb44469f12227ab2977a86
Autor:
Otilia Mó, Ibon Alkorta, José Elguero, Janet E. Del Bene, M. Merced Montero-Campillo, Manuel Yáñez
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
Pnicogen bonds, which are weak noncovalent interactions (NCIs), can be significantly modified by the presence of beryllium bonds, one of the strongest NCIs known. We demonstrate the importance of this influence by studying ternary complexes in which
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6618adfd0d2ce310e4c58929724f6047
https://doi.org/10.1021/acs.jpca.0c03689
https://doi.org/10.1021/acs.jpca.0c03689
Publikováno v:
Magnetic Resonance in Chemistry. 58:727-732
Equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) calculations have been performed to determine coupling constants 1 J(X-Y) for 65 molecules Hm X-YHn , with X,Y ═ 1 H, 7 Li, 9 Be, 11 B, 13 C, 15 N, 17 O, 19 F, 31 P, 33 S, and 35 Cl.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dd4db8d3099689364fcdd90bbb3c798b
https://doi.org/10.1002/mrc.5026
https://doi.org/10.1002/mrc.5026
Publikováno v:
Molecules, Vol 23, Iss 4, p 906 (2018)
Ab initio MP2/aug’-cc-pVTZ calculations have been performed to investigate the complexes of CO2 with the azoles pyrrole, pyrazole, imidazole, 1,2,3- and 1,2,4-triazole, tetrazole and pentazole. Three types of complexes have been found on the CO2:az
Externí odkaz:
https://doaj.org/article/bcbd13d58d554614a0a2054815a0e6af
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
Ab initio MP2/aug′-cc-pVTZ calculations have been carried out in search of equilibrium dimers on (XCP) potential energy surfaces, for X = CN, Cl, F, and H. Five equilibrium dimers with D, C, C, C, and C symmetries exist on the (ClCP) potential ener
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0e09d3d2e960b6dd18c5b9b5f6f70dbc
https://doi.org/10.1021/acs.jpca.9b08141
https://doi.org/10.1021/acs.jpca.9b08141
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
MP2/aug’-cc-pVTZ calculations have been carried out to determine the structures and binding energies of complexes SC:SHX, for X = NO , NC, F, Cl, CN, CCH, and NH . Complexes with traditional chalcogen bonds exist on all surfaces except for X = F an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3699899ca5fda10b60b6a0c7f3a8e041
https://doi.org/10.1016/j.cplett.2019.02.016
https://doi.org/10.1016/j.cplett.2019.02.016
Publikováno v:
Molecules, Vol 22, Iss 11, p 1955 (2017)
MP2/aug’-cc-pVTZ calculations have been carried out to investigate the halogen-bonded complexes formed when CO and CS act as electron-pair donors through C to ClF, ClNC, ClCl, ClOH, ClCN, ClCCH, and ClNH2. CO forms only complexes stabilized by trad
Externí odkaz:
https://doaj.org/article/7124c600178345ea9b74a5d415c3a005
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
Ab initio MP2/aug′-cc-pVTZ calculations have been performed to examine the oxidation of P(III) to P(V) in reactions involving FCl and Cl as the oxidizing agents of PHX molecules, for X = F, Cl, H, NC, and CN. Stable P(III) binary complexes and P(V)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::81c24ccf42fd6fb82238e582f3c5e603
https://doi.org/10.1016/j.cplett.2018.10.070
https://doi.org/10.1016/j.cplett.2018.10.070