Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Timothy K. Firman"'
Publikováno v:
Journal of the American Chemical Society. 128:9484-9496
The isomerization dynamics of tris-catecholate complexes have been investigated by variable-temperature NMR methods, demonstrating that the intramolecular racemization of Delta and Lambda enantiomers of d0 Ti(IV) is facile and faster than that of d10
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2943eb7dfc6f43446f81519fc97627e3
https://doi.org/10.1021/ja0617946
https://doi.org/10.1021/ja0617946
Publikováno v:
Journal of the American Chemical Society. 127:17043-17053
This paper presents a computational approach to the deliberate design of improved host architectures. The approach, which involves the use of computer-aided design software, is illustrated by application to cation hosts containing multiple aliphatic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::860baa60f523067a6a17f9980dac618f
https://doi.org/10.1021/ja055169x
https://doi.org/10.1021/ja055169x
Publikováno v:
Journal of the American Chemical Society. 127:1810-1819
The arrangement of urea ligands about different shaped anions has been evaluated with electronic structure calculations. Geometries and binding energies are reported for urea complexes with Cl-, NO(3)-, and ClO(4)-. The results yield new insight into
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1afd8ade69107cd266f414e31e674f10
https://doi.org/10.1021/ja043995k
https://doi.org/10.1021/ja043995k
Publikováno v:
The Journal of Physical Chemistry A. 109:832-842
Potential energy surfaces (PES) for rotation about the N-C(sp(3)) or N-C(aryl) bond and energies of stationary points on PES for rotation about the C(sp(2))-N bond are reported for methylurea, ethylurea, isopropylurea, tert-butylurea, and phenylurea,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9cb6aec3afe0aec617ea65c610492a98
https://doi.org/10.1021/jp0457287
https://doi.org/10.1021/jp0457287
Publikováno v:
Polyhedron. 23:145-154
An extended MM3 model has been used to identify all low energy configurations for U(IV) complexes with catecholate and aquo ligands. Both stochastic and systematic conformational analyses of [U(cat)n(OH2)8–2n] 4–2n complexes, n ¼ 1–4, establis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4424b43872dec13247d82601c33fcd9a
https://doi.org/10.1016/j.poly.2003.09.026
https://doi.org/10.1016/j.poly.2003.09.026
Autor:
Benjamin P. Hay, Timothy K Firman
Publikováno v:
Inorganic Chemistry. 41:5502-5512
This paper describes a novel approach to the discovery of host structures with binding sites that complement targeted metal ion guests. This approach uses a de novo structure-based design strategy that couples molecular building algorithms with scori
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c4464142f541df09774a21f49273183f
https://doi.org/10.1021/ic0202920
https://doi.org/10.1021/ic0202920
Autor:
Timothy K. Firman, Clark R. Landis
Publikováno v:
Journal of the American Chemical Society. 123:11728-11742
We have developed a model for understanding the shapes of transition metal complexes containing multiple bonds. This model, which focuses on Lewis-like structures and the balance of forces arising from sigma- and pi-bond frameworks, provides a simple
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0db3b73e41386101e5000bbc6305676b
https://doi.org/10.1021/ja002586v
https://doi.org/10.1021/ja002586v
Autor:
Timothy K. Firman, Clark R. Landis
Publikováno v:
Journal of the American Chemical Society. 120:12650-12656
A large number of ternary hydrides of transition metals and alkali or alkaline earth metals have been synthesized and structurally characterized in the last twenty years. These compounds exhibit a puzzling variety of compositions, transition metal co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e07946c878622b46202954007dfd6c9e
https://doi.org/10.1021/ja982746r
https://doi.org/10.1021/ja982746r
Publikováno v:
Journal of the American Chemical Society. 120:2641-2649
Recently we reported a qualitative, valence bond derived model for describing the shapes of transition metal complexes, with a focus on metal hydrides and alkyls. This model, based on the concepts of hybridization and resonance, rationalizes the unus
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cbe92231ca5d50a1ac2b2496f6e86440
https://doi.org/10.1021/ja9734859
https://doi.org/10.1021/ja9734859
Publikováno v:
Macromolecules. 31:1093-1098
The compounds [C6H5C⋮CC6H4C⋮CSiR2]2 (R = Me (3a), n-Bu (3b)) have been synthesized by the reaction of C6H5C⋮CC6H4I with HC⋮CSiR2SiR2C⋮CH. The structures of [C6H5C⋮CSi(CH3)2]2 (2), 3a, and C6H5C⋮CC6H4C⋮CC6H5 (4) have been determined by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dc9eb7379105a1171994714ba3a74900
https://doi.org/10.1021/ma971126s
https://doi.org/10.1021/ma971126s