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pro vyhledávání: '"Ty Balduf"'
This work reports a computational investigation of the effect of ancillary ligands on the activity of a Rh catalyst for hydrogen evolution based on the [Cp*Rh] motif (Cp* = η5-pentamethylcyclopentadienyl). Specifically, we investigate why a bipyridy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::70f339077c61d9dbe6bb7bf8c2293d06
https://doi.org/10.26434/chemrxiv-2023-t3zs0
https://doi.org/10.26434/chemrxiv-2023-t3zs0
In this work, we explore the issue of origin dependence in optical rotation (OR) calculations in the length dipole gauge (LG) using standard approximate methods belonging to density functional theory (DFT) and coupled cluster (CC) theory. We use the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d0bd535d9f5e4265ca556df6d12c9be
https://doi.org/10.26434/chemrxiv-2023-p7cxt
https://doi.org/10.26434/chemrxiv-2023-p7cxt
Autor:
Ty Balduf, Marco Caricato
Publikováno v:
Theoretical Chemistry Accounts. 142
Optical rotation (OR) is a sensitive electronic property for which there are no clear structure-property relations. We proposed an approach to decompose the OR tensor in terms of one-electron transitions between occupied-virtual molecular orbital pai
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a8f7ae04517e8a41b72108ffcd13022
https://doi.org/10.1007/s00214-022-02944-z
https://doi.org/10.1007/s00214-022-02944-z
Publikováno v:
Chirality. 33:303-314
This work presents the first simulations of the full optical rotation (OR) tensor at coupled cluster with single and double excitations (CCSD) level in the modified velocity gauge (MVG) formalism. The CCSD-MVG OR tensor is origin independent, and eac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3f44f90cd9cadc344478d139c4eb3274
https://doi.org/10.1002/chir.23310
https://doi.org/10.1002/chir.23310
In this work, the basis set dependence of optical rotation (OR) calculations is examined for various choices of gauge/level of theory. The OR is calculated for a set of 50 molecules using B3LYP and CAM-B3LYP, and 17 molecules using coupled cluster wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ac8d5a4e9253478a53dc6f737b3fc57
https://doi.org/10.26434/chemrxiv-2022-n5jqd
https://doi.org/10.26434/chemrxiv-2022-n5jqd
Autor:
Ty, Balduf, Marco, Caricato
Publikováno v:
The journal of physical chemistry. A. 125(23)
The measurement of optical rotation (OR) is a foundational technique for the detection and characterization of chiral molecules, but it is poorly understood how the observed property relates to the structure of the molecule. Over the years, several s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::27a977ec0c5cf42476776856ff1b485c
https://pubmed.ncbi.nlm.nih.gov/34086473
https://pubmed.ncbi.nlm.nih.gov/34086473
Autor:
Marco Caricato, Ty Balduf
Publikováno v:
The Journal of Physical Chemistry C. 123:4329-4340
Optical rotation (OR) measurements are a common method for distinguishing chiral compounds, but it is not well understood how intra- and intermolecular interactions affect this electronic property....
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9c04acc0062ca2beeee7cea9aabea0a3
https://doi.org/10.1021/acs.jpcc.8b12084
https://doi.org/10.1021/acs.jpcc.8b12084
This work presents the first simulations of the full optical rotation (OR) tensor at coupled cluster with single and double excitations (CCSD) level in the modified velocity gauge (MVG) formalism. The CCSD-MVG OR tensor is origin independent, and eac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e78d411a4b661c2b9043702d26034a07
https://doi.org/10.26434/chemrxiv.13204064.v1
https://doi.org/10.26434/chemrxiv.13204064.v1
Autor:
Ty Balduf, Marco Caricato
Optical rotation (OR) is a foundational technique for the detection and characterization of chiral molecules, but it is poorly understood how the observed property relates to the structure of the molecule. Over the years, several schemes have been de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::45bc5f4c9f3a2226bb8b3d6a487271d3
https://doi.org/10.26434/chemrxiv.13157522
https://doi.org/10.26434/chemrxiv.13157522
Autor:
Ty Balduf, Marco Caricato
Publikováno v:
The Journal of Chemical Physics. 155:024118
We present an origin-invariant approach to compute the full optical rotation tensor (Buckingham/Dunn tensor) in the length dipole gauge without recourse to London atomic orbitals, called LG(OI). The LG(OI) approach is simpler and less computationally
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7eed24b7eeceb2e24f754fa8b9154278
https://doi.org/10.1063/5.0053450
https://doi.org/10.1063/5.0053450