Zobrazeno 1 - 10
of 32
pro vyhledávání: '"Mesías Orozco‐Ic"'
Autor:
Mesías Orozco-Ic, Gabriel Merino
Publikováno v:
Chemistry, Vol 3, Iss 4, Pp 1381-1391 (2021)
The aromaticity of [n]starphenes (n = 1, 4, 7, 10, 13, 16), as well as starphene-based [19]dendriphene, is addressed by calculating the magnetically induced current density and the induced magnetic field, using the pseudo-π model. When an external m
Externí odkaz:
https://doaj.org/article/217a382d430d4be5bc353b60d566c863
Publikováno v:
ChemistryOpen, Vol 9, Iss 6, Pp 657-661 (2020)
Abstract In this work, the induced magnetic field is analyzed for a series of substituted benzenes dications with formula C6R62+ (R=I, At, SeH, SeCH3, TeH, TeCH3), presumably exhibiting concentric aromaticity. Previous studies concluded that in the c
Externí odkaz:
https://doaj.org/article/aedc1f1e3ba4450182df49b5e7ba77cb
Autor:
Li-Xia Bai, Mesías Orozco-Ic, Ximena Zarate, Dage Sundholm, Sudip Pan, Jin-Chang Guo, Gabriel Merino
Publikováno v:
Molecules, Vol 27, Iss 21, p 7407 (2022)
We systematically explore the potential energy surface of the B3Al4+ combination of atoms. The putative global minimum corresponds to a structure formed by an Al4 square facing a B3 triangle. Interestingly, the dynamical behavior can be described as
Externí odkaz:
https://doaj.org/article/9fcb950c6d8749dd85d72401e16d12c7
Autor:
Li-Xia Bai, Jorge Barroso, Mesías Orozco-Ic, Filiberto Ortiz-Chi, Jin-Chang Guo, Gabriel Merino
Publikováno v:
Chemical Communications. 59:4966-4969
The global minimum of CAl11− is formed by two stacked layers, one of them resembles the well-known planar tetracoordinate carbon CAl4 on top of a hexagonal Al@Al6 wheel. The CAl4 fragment rotates freely around the central axis with a negligible bar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e47eab854e2aeaac8d189aceda3b0d37
https://doi.org/10.1039/d3cc00855j
https://doi.org/10.1039/d3cc00855j
Autor:
Xia Wang, Zeyu Liu, Jiaojiao Wang, Tian Lu, Weiwei Xiong, Xiufen Yan, Mengdi Zhao, Mesías Orozco‐Ic
Publikováno v:
Chemistry – A European Journal.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::94f138ebe2f2bac49cdb44bd0aa3dcd5
https://doi.org/10.1002/chem.202300348
https://doi.org/10.1002/chem.202300348
Publikováno v:
Physical Chemistry Chemical Physics. 24:6404-6409
The aromaticity of the newly synthesized [12]infinitene is addressed via analysis of the magnetically induced current density and the induced magnetic field. Our calculations reveal that [12]infinitene responds to an external magnetic field by creati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11d631d42a4f68ffb6b6683a85e2af61
https://doi.org/10.1039/d2cp00637e
https://doi.org/10.1039/d2cp00637e
Autor:
Gabriel Merino, Mesías Orozco-Ic
Publikováno v:
Chemistry, Vol 3, Iss 99, Pp 1381-1391 (2021)
Chemistry
Volume 3
Issue 4
Pages 99-1391
Chemistry
Volume 3
Issue 4
Pages 99-1391
The aromaticity of [n]starphenes (n = 1, 4, 7, 10, 13, 16), as well as starphene-based [19]dendriphene, is addressed by calculating the magnetically induced current density and the induced magnetic field, using the pseudo-π model. When an external m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d5dedb1a722da5a4578f16c4e2391047
https://www.mdpi.com/2624-8549/3/4/99
https://www.mdpi.com/2624-8549/3/4/99
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(37)
The magnetic response of a number of double- and triple-layer carbon nano-onions (CNOs) is analyzed by calculating the magnetically induced current density and the induced magnetic field using the pseudo-pi model. Qualitatively the same magnetic resp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e8d5685ef6ead927e77ddbe155e29dc0
https://pubmed.ncbi.nlm.nih.gov/36106772
https://pubmed.ncbi.nlm.nih.gov/36106772
Autor:
Mesías Orozco-Ic, Nickolas D. Charistos, Alvaro Muñoz-Castro, Rafael Islas, Dage Sundholm, Gabriel Merino
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(20)
Orbital contributions to the magnetic response depend on the method used to compute them. Here, we show that dissecting nuclear magnetic shielding tensors using natural localized molecular orbitals (NLMOs) leads to anomalous core contributions. The a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b181e0bb040c4a260078e2cdbaafeb27
https://pubmed.ncbi.nlm.nih.gov/35543541
https://pubmed.ncbi.nlm.nih.gov/35543541
Autor:
Zhong-hua Cui, Gabriel Merino, Chen Chen, Jorge Barroso, Wei-yan Liang, Rui Yu, Meng-hui Wang, Mesías Orozco-Ic, Ximena Zarate
Publikováno v:
Physical Chemistry Chemical Physics. 22:12312-12320
In this work, we systematically explored clusters with formula B7M2− and B8M2 (M = Zn, Cd, Hg). The putative global minima are formed by an M2 dimer and a disk-shaped boron wheel. Moreover, the chemical bonding analysis revealed that charge transfe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d9100030dbc5b84579b31532aeb1b0e2
https://doi.org/10.1039/d0cp01603a
https://doi.org/10.1039/d0cp01603a