Zobrazeno 1 - 10 of 83 pro vyhledávání: '"Tomás L. Sordo"'
1
A Theoretical Analysis of Enantiomerization in Aromatic Amides
Autor: M. I. Menendez, Tomás L. Sordo, Pablo Campomanes
Publikováno v: The journal of physical chemistry. A. 106(11)
The mechanisms for enantiomerization in benzamide (B), N,N-dimethylbenzamide (DB), 1-naphthamide (N), and N,N-dimethyl-1-naphthamide (DN) were investigated both in the gas phase and in solution at the MP2-FC/6-311+G(d,p)//B3LYP/6-31+G(d,p) theory lev
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d7d54084cf8860ddb94dd803bdd1e9c0
https://pubmed.ncbi.nlm.nih.gov/34959262
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2
Subporphyrinoid Systems: A Theoretical Study of the Effects of the Diheteroatom Substitution in Pyrrole Subunits and of the Nature of the Bridging Meso Linkages
Autor: M. Isabel Menéndez, Tomás L. Sordo
Publikováno v: The Journal of Organic Chemistry. 75:5904-5910
A theoretical study of the geometry, the electronic structure, the electronic absorption spectra, and (1)H and (13)C NMR spectra of the [14]subporphine(1.1.1)-hydroxyboron(III) complex, free-base subporphyrin, and its dioxygen and dithio pyrrole subs
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a4718b699deb9613647f2368bb3a8f5c
https://doi.org/10.1021/jo101116h
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3
On the Mechanism of Gold(I)-Catalyzed Ring Expansion of Cyclopropanols: Theoretical Calculations Uncover a Bottle-Neck 1,4-H Shift and Suggest Adequate Reaction Conditions
Autor: Diego Ardura, Tomás L. Sordo
Publikováno v: European Journal of Organic Chemistry. 2008:3004-3013
The mechanism of the one-carbon ring-expansion reactions of 1-(1-propynyl)cyclopropanol (1; R = Me), (1R*,2R*)-1-ethynyl-2-isopropylcyclopropanol (3), and (1R*,2S*)-1-(phenylethynyl)-2-isopropylcyclopropanol (4) catalyzed by [AuP(Ph)3]+ to yield the
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2cabf65f45e354cc5febf7fc96a2fca2
https://doi.org/10.1002/ejoc.200800043
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4
Structure, aromaticity, and bonding in subporphyrins: theoretical study of [14]tribenzosubporphine(1.1.1)hydroxyboron(III) and [14]subporphine(1.1.1)hydroxyboron(III) complexes
Autor: Pablo Campomanes, Tomás L. Sordo, M. I. Menendez
Publikováno v: Journal of Porphyrins and Phthalocyanines. 11:815-821
A theoretical analysis of the structure, aromaticity, magnetic properties and bonding in TBSPBOH and SPBOH complexes was performed. Geometry optimizations were carried out in the gas-phase at the B3LYP/6-31G(d) theory level. 1 H and 13 C NMR spectra
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::59f89c0e52908c2dc021e0e89352f4b7
https://doi.org/10.1142/s108842460700093x
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5
A theoretical study of the cleavage of the amide bond of formamide by attack of the hydroxyl ligand in [Mo(OH)(η3-C3H5)(CO)2(N2C2H4)] and [Re(OH)(CO)3(N2C2H4)] complexes
Autor: M. I. Menendez, Violeta Yeguas, Tomás L. Sordo, Pablo Campomanes
Publikováno v: Journal of Molecular Structure: THEOCHEM. 811:241-247
The cleavage of the amide bond of formamide in dichloromethane by attack of the hydroxyl ligand in [Mo(OH)( η 3 -C 3 H 5 )(CO) 2 (N 2 C 2 H 4 )] and [Re(OH)(CO) 3 (N 2 C 2 H 4 )] complexes was theoretically investigated at the B3LYP/6-31+G(d) level
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ea8aeafd0701de54ad25b75563f6f078
https://doi.org/10.1016/j.theochem.2006.12.052
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6
Radical Ring Expansion Reactions of Methylenecyclopropane Derivatives: A Theoretical Study
Autor: Diego Ardura, Tomás L. Sordo
Publikováno v: The Journal of Organic Chemistry. 71:4803-4809
The evolution of the primary radicals from 1-(3-bromopropyl)-2-ethyl-3-methylenecyclopropane, 1-(3-bromopropyl)-1-trimethylsilyl-2-methylenecyclopropane, 1-(3-bromobutyl)-2-ethyl-3-methylenecyclopropane, and 1-(3-bromobutyl)-1-trimethylsilyl-2-methyl
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1f6fe073e8947203ae7da68ff04354b5
https://doi.org/10.1021/jo0602625
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8
Molecular Dynamics Simulations of Class C β-Lactamase from Citrobacter freundii: Insights into the Base Catalyst for Acylation
Autor: Natalia Díaz, Dimas Suárez, Tomás L. Sordo
Publikováno v: Biochemistry. 45:439-451
Herein, we present results from molecular dynamics (MD) simulations of the class C beta-lactamase from Citrobacter freundii and its Michaelis complex with aztreonam. Four different configurations of the active site were modeled in aqueous solution, a
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eeb33b7eda23074c76931e075ce851f2
https://doi.org/10.1021/bi051600j
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9
Mechanism of Cycloaddition Reactions between Ketene and N-Silyl-, N-Germyl-, and N-Stannylimines: A Theoretical Investigation
Autor: M. Isabel Menéndez, Pablo Campomanes, Tomás L. Sordo
Publikováno v: The Journal of Physical Chemistry A. 109:11022-11026
A theoretical study of the cycloaddition reactions of ketene and N-silyl-, N-germyl-, and N-stannylimines were performed at the B3LYP/6-311+G(d,p) theory level using the LANL2DZ effective core potential for Ge and Sn and taking into account the effec
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c2e16fe80ff567d547c0be10daff06b0
https://doi.org/10.1021/jp054103l
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10
Three-Carbon Dowd−Beckwith Ring Expansion Reaction versus Intramolecular 1,5-Hydrogen Transfer Reaction: A Theoretical Study
Autor: Diego Ardura, Tomás L. Sordo
Publikováno v: The Journal of Organic Chemistry. 70:9417-9423
[Reaction: see text]. The evolution of the primary radicals formed by addition of AIBN/HSnBu3 to methyl 1-(3-iodopropyl)-5-oxocyclopentanecarboxylate, methyl (1R,2R)-1-(3-iodopropyl)-2-methyl-5-oxocyclopentanecarboxylate, and methyl (1R,2S)-1-(3-iodo
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cab886c9a29a5552048afb38bb19ca55
https://doi.org/10.1021/jo051551g
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