Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Vytor Oliveira"'
Publikováno v:
Crystals, Vol 11, Iss 4, p 373 (2021)
We systematically investigated iodine–metal and iodine–iodine bonding in van Koten’s pincer complex and 19 modifications changing substituents and/or the transition metal with a PBE0–D3(BJ)/aug–cc–pVTZ/PP(M,I) model chemistry. As a novel
Externí odkaz:
https://doaj.org/article/f837e960a8944899a61ab73db1f26af3
Publikováno v:
Inorganics, Vol 7, Iss 4, p 47 (2019)
The intrinsic bonding nature of λ 3 -iodanes was investigated to determine where its hypervalent bonds fit along the spectrum between halogen bonding and covalent bonding. Density functional theory with an augmented Dunning valence triple zeta basis
Externí odkaz:
https://doaj.org/article/5cb2e31edeb64333b7d2bb9322eaa628
Publikováno v:
Molecules, Vol 23, Iss 11, p 2763 (2018)
A set of 35 representative neutral and charged tetrel complexes was investigated with the objective of finding the factors that influence the strength of tetrel bonding involving single bonded C, Si, and Ge donors and double bonded C or Si donors. Fo
Externí odkaz:
https://doaj.org/article/2c8b3b4f66fa4f25b05b1513d000d7e9
Publikováno v:
Canadian Journal of Chemistry.
We introduce in this work a unique parameter for the quantitative assessment of the intrinsic strength of the π interaction between two monomers forming a complex. The new parameter is a local intermonomer stretching force constant, based on the loc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6f1aa7cb63c6609439d77e082bf50d4e
https://doi.org/10.1139/cjc-2022-0254
https://doi.org/10.1139/cjc-2022-0254
Publikováno v:
ChemPlusChem. 86(8)
The bond strength and nature of a set of 32 Togni-like reagents have been investigated at the M062X/def2-TZVP(D) level of theory in acetonitrile described with the SMD continuum solvent model, to rationalize the main factors responsible for their the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::67d8eea9bb8a8d7bbfabb03342e48104
https://pubmed.ncbi.nlm.nih.gov/34437775
https://pubmed.ncbi.nlm.nih.gov/34437775
Publikováno v:
Inorganic Chemistry. 58:14777-14789
To better understand why hypervalent F, O, N, C, and B compounds are rarely stable, we carried out a systematic study of 28 systems, including anionic, cationic, and neutral molecules, held together by covalent, hypervalent, and noncovalent bonds. Mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::83864dffbf500323837a7a877590fe27
https://doi.org/10.1021/acs.inorgchem.9b02458
https://doi.org/10.1021/acs.inorgchem.9b02458
Publikováno v:
Crystals
Volume 11
Issue 4
Crystals, Vol 11, Iss 373, p 373 (2021)
Volume 11
Issue 4
Crystals, Vol 11, Iss 373, p 373 (2021)
We systematically investigated iodine–metal and iodine–iodine bonding in van Koten’s pincer complex and 19 modifications changing substituents and/or the transition metal with a PBE0–D3(BJ)/aug–cc–pVTZ/PP(M,I) model chemistry. As a novel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f3a020cb14ae59a45ce63dd7542fe40
Substituent effects on the carbon���carbon bonds of hydrocarbons have been a topic of interest within the past seven decades as resultant information would enable one to tune the activity of CC bonds. However, current assessments of the C��
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::115d354dfd9c64a62d327b51088419cf
Publikováno v:
The Journal of Physical Chemistry A. 121:6845-6862
A diverse set of 100 chalcogen-bonded complexes comprising neutral, cationic, anionic, divalent, and double bonded chalcogens has been investigated using ωB97X-D/aug-cc-pVTZ to determine geometries, binding energies, electron and energy density dist
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f67a535a0851398956b2683132a6db2
https://doi.org/10.1021/acs.jpca.7b06479
https://doi.org/10.1021/acs.jpca.7b06479
Autor:
Vytor Oliveira, Dieter Cremer
Publikováno v:
Chemical Physics Letters. 681:56-63
Utilizing all-electron Dirac-exact relativistic calculations with the Normalized Elimination of the Small Component (NESC) method and the local vibrational mode approach, the transition from metal-halide to metal halogen bonding is determined for Au-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4d672688dc3134f0f423018988f2115b
https://doi.org/10.1016/j.cplett.2017.05.045
https://doi.org/10.1016/j.cplett.2017.05.045