Zobrazeno 1 - 10
of 234
pro vyhledávání: '"Robert D. Bach"'
Autor:
H. Bernhard Schlegel, Robert D. Bach
Publikováno v:
The journal of physical chemistry. A. 125(49)
The M06-2X DFT functional has been employed to examine monomeric titanium(IV) hydroperoxo catalysts that model the individual steps in the dimeric titanium(IV)-catalyzed Sharpless reaction. This is the first example of a transition structure for tita
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f8361653dce32b8dbd42a8a1c598a48e
https://pubmed.ncbi.nlm.nih.gov/34851654
https://pubmed.ncbi.nlm.nih.gov/34851654
Autor:
Robert D. Bach, H. Bernhard Schlegel
Publikováno v:
The Journal of Physical Chemistry A. 126:5525-5525
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::78071a2a64395fb795cc4cbe8b250713
https://doi.org/10.1021/acs.jpca.2c05251
https://doi.org/10.1021/acs.jpca.2c05251
Autor:
H. Bernhard Schlegel, Robert D. Bach
Publikováno v:
The journal of physical chemistry. A. 125(23)
Bond dissociation energy (BDE) has been calculated for a series of compounds that contain N-O bonds. These structures encompass model N,N,O-trisubstituted hydroxylamines that include O-methoxy, O-acyl, and O-phenyl hydroxylamines. The calculations us
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe3e0ddcbd2d0520bf132cef57c48f3b
https://pubmed.ncbi.nlm.nih.gov/35944164
https://pubmed.ncbi.nlm.nih.gov/35944164
Autor:
H. Bernhard Schlegel, Robert D. Bach
Publikováno v:
The journal of physical chemistry. A. 124(23)
When dealing with organic peroxides in both laboratory and industrial applications, the relative strengths of the O-O bond are of vital importance, both from a safety and mechanistic perspective. Although it is well known that such oxidizing agents a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d1dce09dbaac5112b087159e19922c90
https://pubmed.ncbi.nlm.nih.gov/32396002
https://pubmed.ncbi.nlm.nih.gov/32396002
Autor:
Robert D. Bach
Publikováno v:
The journal of physical chemistry. A. 123(44)
DFT calculations (B3LYP/6-311+G(d,p)) have been employed to reexamine the mechanism of the oxidation of saturated hydrocarbons and the epoxidation of alkenes with a series of hydroperoxides, α-hydroxy perhydrates, and peroxyacids. Hydrocarbon oxidat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e7821656d0a54cd49bab6d2c5fd8ebd
https://pubmed.ncbi.nlm.nih.gov/31609611
https://pubmed.ncbi.nlm.nih.gov/31609611
Autor:
Robert D. Bach
Publikováno v:
The journal of physical chemistry. A. 120(5)
Both DFT and G4 molecular orbital calculations have been employed to reexamine the mechanism of dimethyldioxirane (DMDO) oxidation of saturated hydrocarbons and the epoxidation of alkenes. The UM062X DFT functional provided the most accurate bond O-O
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b3baef8389b7a651f9c6708eab82a36
https://pubmed.ncbi.nlm.nih.gov/26785317
https://pubmed.ncbi.nlm.nih.gov/26785317
Autor:
Robert D. Bach
Publikováno v:
The Journal of Organic Chemistry. 77:6801-6815
Quantum mechanical calculations at the B3LYP/6-311+G(d,p) level have examined the overall mechanism of the Baeyer-Villiger (BV) reaction with peroxyacetic acid. A series of reactions that include both the addition step and the subsequent alkyl group
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bb9b525ccd25fa6a20d798c76c1af9e6
https://doi.org/10.1021/jo300727w
https://doi.org/10.1021/jo300727w
Autor:
Robert D. Bach
Publikováno v:
The Journal of Physical Chemistry A. 115:11087-11100
Model quantum mechanical calculations presented for C-4a-flavin hydroperoxide (FlHOOH) at the B3LYP/6-311+G(d,p) level suggest a new mechanism for flavoprotein monooxygenase (FMO) oxidation involving a concerted homolytic O-O bond cleavage in concert
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::362b494f214703a6893d3222ac834516
https://doi.org/10.1021/jp208087u
https://doi.org/10.1021/jp208087u
Autor:
Olga Dmitrenko, Robert D. Bach
Publikováno v:
The Journal of Organic Chemistry. 75:3705-3714
Quantum mechanical calculations (DFT) have provided a mechanism for the oxidative C-H bond cleavage step in Fenton-like hydrocarbon hydroxylation. A transition structure for hydrocarbon oxidation by aqueous solvated cationic iron(III) hydroperoxides
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a572fb0fb6c2689369c4c66706f460e
https://doi.org/10.1021/jo1004668
https://doi.org/10.1021/jo1004668
Autor:
Robert D. Bach
Publikováno v:
Journal of the American Chemical Society. 131:5233-5243
Ring strain energies (SEs) and enthalpies of hydrogenation (DeltaH(hyd)) of a series of E- and Z-alkenes, cyclic alkynes and allenes (C(5)-C(9)) are computed at the G3 level of theory. The SE for cycloheptyne, cyclohexyne, and cyclopentyne are calcul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::55f5b9a5539944601c40d7775891cb3c
https://doi.org/10.1021/ja8094137
https://doi.org/10.1021/ja8094137