Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Daniela Rodrigues Silva"'
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 16, Iss 1, Pp 2469-2476 (2020)
Molecular polarity governs lipophilicity, which in turn determines important agrochemical and environmental properties, such as soil sorption and bioconcentration of organic compounds. Since the C–F bond is the most polar in organic chemistry, the
Externí odkaz:
https://doaj.org/article/e094b509a3a64802874bef5cfe0658dd
Autor:
Daniela Rodrigues Silva
Publikováno v:
Biblioteca Digital de Teses e Dissertações da USPUniversidade de São PauloUSP.
O mercado de produtos cosméticos, especialmente aqueles que têm na sua composição constituintes naturais, está em franca expansão. Uma das razões desta expansão é que os extratos vegetais têm eficácia na proteção contra os efeitos da exp
Autor:
Francisco A. Martins, Lucas de Azevedo Santos, Daniela Rodrigues Silva, Célia Fonseca Guerra, F. Matthias Bickelhaupt, Matheus P. Freitas
Publikováno v:
Martins, F A, De Azevedo Santos, L, Rodrigues Silva, D, Fonseca Guerra, C, Bickelhaupt, F M & Freitas, M P 2022, ' Iodine Gauche Effect Induced by an Intramolecular Hydrogen Bond ', Journal of Organic Chemistry, vol. 87, no. 17, pp. 11625-11633 . https://doi.org/10.1021/acs.joc.2c01258
The Journal of Organic Chemistry, 87, 17, pp. 11625-11633
The Journal of Organic Chemistry, 87, 11625-11633
Journal of Organic Chemistry, 87(17), 11625-11633. American Chemical Society
The Journal of Organic Chemistry, 87, 17, pp. 11625-11633
The Journal of Organic Chemistry, 87, 11625-11633
Journal of Organic Chemistry, 87(17), 11625-11633. American Chemical Society
The gauche conformer in 1-X,2-Y-disubstituted ethanes, that is, the staggered orientation in which X and Y are in closer contact, is only favored for relatively small substituents that do not give rise to large X···Y steric repulsion. For more dif
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::58d473fd7cce1065b964b9228bf6e0af
https://hdl.handle.net/1871.1/73237af8-57c8-4f50-9182-87f3e90b5897
https://hdl.handle.net/1871.1/73237af8-57c8-4f50-9182-87f3e90b5897
Publikováno v:
Forensic Sciences; Volume 2; Issue 3; Pages: 565-573
Background: In recent years, cross-border migrations have resulted in an increase in the number of unaccompanied children apprehended at the United States border, particularly in the state of California. The assessment of the chronological age of a c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d0452717e443f19c5cfb5dc7137d7da3
Autor:
Daniela Rodrigues Silva, Matheus P. Freitas, Lucas de Azevedo Santos, Trevor A. Hamlin, Célia Fonseca Guerra
Publikováno v:
Rodrigues Silva, D, de Azevedo Santos, L, P. Freitas, M, Fonseca Guerra, C & Hamlin, T A 2020, ' Nature and Strength of Lewis Acid/Base Interaction in Boron and Nitrogen Trihalides ', Chemistry-An Asian Journal, vol. 15, no. 23, pp. 4043-4054 . https://doi.org/10.1002/asia.202001127
Chemistry-An Asian Journal, 15(23), 4043-4054. John Wiley and Sons Ltd
Chemistry, an Asian Journal
Chemistry-An Asian Journal, 15(23), 4043-4054. John Wiley and Sons Ltd
Chemistry, an Asian Journal
We have quantum chemically investigated the bonding between archetypical Lewis acids and bases. Our state‐of‐the‐art computations on the X3B−NY3 Lewis pairs have revealed the origin behind the systematic increase in B−N bond strength as X a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f1f4c02dfb5612bfbb4d5e97d4e5b4d4
https://doi.org/10.1002/asia.202001127
https://doi.org/10.1002/asia.202001127
Autor:
Thomas Hansen, Pascal Vermeeren, Maxime Grasser, Daniela Rodrigues Silva, F. Matthias Bickelhaupt, Trevor A. Hamlin
Publikováno v:
Journal of Organic Chemistry, 85, 21, pp. 14087-14093
The Journal of organic chemistry, 85(21), 14087-14093. American Chemical Society
The Journal of Organic Chemistry
Journal of Organic Chemistry, 85, 14087-14093
Journal of Organic Chemistry, 85(21), 14087-14093. AMER CHEMICAL SOC
Vermeeren, P, Hansen, T, Grasser, M, Silva, D R, Hamlin, T A & Bickelhaupt, F M 2020, ' S N 2 versus E2 Competition of F-and PH 2-Revisited ', The Journal of organic chemistry, vol. 85, no. 21, pp. 14087-14093 . https://doi.org/10.1021/acs.joc.0c02112, https://doi.org/10.1021/acs.joc.0c02112
The Journal of organic chemistry, 85(21), 14087-14093. American Chemical Society
The Journal of Organic Chemistry
Journal of Organic Chemistry, 85, 14087-14093
Journal of Organic Chemistry, 85(21), 14087-14093. AMER CHEMICAL SOC
Vermeeren, P, Hansen, T, Grasser, M, Silva, D R, Hamlin, T A & Bickelhaupt, F M 2020, ' S N 2 versus E2 Competition of F-and PH 2-Revisited ', The Journal of organic chemistry, vol. 85, no. 21, pp. 14087-14093 . https://doi.org/10.1021/acs.joc.0c02112, https://doi.org/10.1021/acs.joc.0c02112
We have quantum chemically analyzed the competition between the bimolecular nucleophilic substitution (S(N)2) and base-induced elimination (E2) pathways for F- + CH3CH2Cl and PH2- + CH3CH2Cl orbital control using the activation strain model and Kohn-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d8bad173055d00641e92e214a9903cb
https://doi.org/10.1021/acs.joc.0c02112
https://doi.org/10.1021/acs.joc.0c02112
Publikováno v:
Beilstein Journal of Organic Chemistry
Beilstein Journal of Organic Chemistry, Vol 16, Iss 1, Pp 2469-2476 (2020)
Beilstein Journal of Organic Chemistry, Vol 16, Iss 1, Pp 2469-2476 (2020)
Molecular polarity governs lipophilicity, which in turn determines important agrochemical and environmental properties, such as soil sorption and bioconcentration of organic compounds. Since the C–F bond is the most polar in organic chemistry, the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ecd514a1b0ad47133eeb7ed857d4c6e
https://doi.org/10.3762/bjoc.16.200
https://doi.org/10.3762/bjoc.16.200
Autor:
Célia Fonseca Guerra, Rodrigo A. Cormanich, Lucas A. Zeoly, Matheus P. Freitas, Daniela Rodrigues Silva
Publikováno v:
European Journal of Organic Chemistry. 2020:884-890
Herein, we have investigated the effect of an endocyclic group (forming the N–C–C–F fragment) on the conformational preferences of 2-fluorocyclohexanone analogs. A combined approach of nuclear magnetic resonance and density functional theory ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::23586fb37993af13e23db4aedea255dc
https://doi.org/10.1002/ejoc.201901815
https://doi.org/10.1002/ejoc.201901815
Autor:
Trevor A. Hamlin, Célia Fonseca Guerra, Sebastian Kozuch, Naziha Tarannam, Ashim Nandi, Daniela Rodrigues Silva
Publikováno v:
ChemPhysChem, 22(18), 1857-1862. Wiley-VCH Verlag
ChemPhysChem, 22(18), 1857-1862. WILEY-V C H VERLAG GMBH
Nandi, A, Tarannam, N, Rodrigues Silva, D, Fonseca Guerra, C, Hamlin, T A & Kozuch, S 2021, ' Boron Tunneling in the “Weak” Bond-Stretch Isomerization of N−B Lewis Adducts ', ChemPhysChem, vol. 22, no. 18, pp. 1857-1862 . https://doi.org/10.1002/cphc.202100505
ChemPhysChem, 22(18), 1857-1862. WILEY-V C H VERLAG GMBH
Nandi, A, Tarannam, N, Rodrigues Silva, D, Fonseca Guerra, C, Hamlin, T A & Kozuch, S 2021, ' Boron Tunneling in the “Weak” Bond-Stretch Isomerization of N−B Lewis Adducts ', ChemPhysChem, vol. 22, no. 18, pp. 1857-1862 . https://doi.org/10.1002/cphc.202100505
Some nitrile-boron halide adducts exhibit a double-well potential energy surface with two distinct minima: a “long bond” geometry (LB, a van der Waals interaction mostly based on electrostatics, but including a residual charge transfer component)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78dfab0e608d0f4c33f9fbd36afff010
https://research.vu.nl/en/publications/aba27f96-e504-4b9b-a173-0dc074801bb3
https://research.vu.nl/en/publications/aba27f96-e504-4b9b-a173-0dc074801bb3
Autor:
Elaine F. F. da Cunha, Daiana T. Mancini, Teodorico C. Ramalho, Alexandre A. de Castro, Melissa S. Caetano, Flávia V. Soares, Daniela Rodrigues Silva, Ander Francisco Pereira, Telles Cardoso Silva
Publikováno v:
Journal of Biomolecular Structure and Dynamics. 37:2154-2164
Organophosphorus compounds (OP) nerve agents are among the most toxic chemical substances known. Their toxicity is due to their ability to bind to acetylcholinesterase. Currently, some enzymes, such as phosphotriesterase, human serum paraoxonase 1 an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::169faf8010fbd07bf534ebce3343357f
https://doi.org/10.1080/07391102.2018.1478751
https://doi.org/10.1080/07391102.2018.1478751