Assessment of various electronic structure methods for characterizing temporary anion states: Application to the ground state anions of N2, C2H2, C2H4, and C6H6
MF Falcetta, LA DiFalco, DS Ackerman… - The Journal of …, 2014 - ACS Publications
The theoretical characterization of temporary anions is an especially challenging problem. In
the present study we assess the performance of several electronic structure methods when …
the present study we assess the performance of several electronic structure methods when …
Half-Sandwich Complexes of an Extremely Electron-Donating, Redox-Active η6-Diborabenzene Ligand
J Böhnke, H Braunschweig… - Journal of the …, 2018 - ACS Publications
The heteroarene 1, 4-bis (CAAC)-1, 4-diborabenzene (1; CAAC= cyclic (alkyl)(amino)
carbene) reacts with [(MeCN) 3M (CO) 3](M= Cr, Mo, W) to yield half-sandwich complexes of …
carbene) reacts with [(MeCN) 3M (CO) 3](M= Cr, Mo, W) to yield half-sandwich complexes of …
[HTML][HTML] The benzene radical anion: A computationally demanding prototype for aromatic anions
AP Bazante, ER Davidson, RJ Bartlett - The Journal of Chemical …, 2015 - pubs.aip.org
The benzene radical anion is studied with ab initio coupled-cluster theory in large basis sets.
Unlike the usual assumption, we find that, at the level of theory investigated, the minimum …
Unlike the usual assumption, we find that, at the level of theory investigated, the minimum …
[HTML][HTML] Unveiling the Unusual Mn(CO)3 Migration in a Manganese Cyclohexenyl Complex by DFT Computations
G Liang, M Zhang - Molecules, 2024 - mdpi.com
Homogeneous catalysis involving a transition metal agostic interaction (TM… H… C) is an
attractive strategy for C–H bond activation, in which the transition metal agostic …
attractive strategy for C–H bond activation, in which the transition metal agostic …
Temporary anion states of p-benzoquinone: shape and core-excited resonances
HY Cheng, YS Huang - Physical Chemistry Chemical Physics, 2014 - pubs.rsc.org
The studies of shape and core-excited resonances are essential in the bonding and
electronic processes of quinones. So far, the experimental results of temporary anion states …
electronic processes of quinones. So far, the experimental results of temporary anion states …
Spectra and Synthetic-Time-Scale Substitution Reactions of Electrochemically Produced [Cr(CO)3(η6-arene)]+ Complexes
N Camire Ohrenberg, LM Paradee, RJ DeWitte III… - …, 2010 - ACS Publications
The anodic electrochemical behavior of the piano-stool complexes Cr (CO) 3 (η6-arene),
arene= benzene (1) or (3-benzyloxy)-17-hydroxyestra-1, 3, 5 (10)-triene (2), has been …
arene= benzene (1) or (3-benzyloxy)-17-hydroxyestra-1, 3, 5 (10)-triene (2), has been …
Application of long-range corrected density-functional theory to excess electron attachment to biomolecules
Y Yokoi, K Kano, Y Minoshima, T Takayanagi - … and Theoretical Chemistry, 2014 - Elsevier
The knowledge of excess electron binding mechanisms in biomolecules is very important for
molecular-level understanding of DNA damage by low-energy electrons. We here focus on …
molecular-level understanding of DNA damage by low-energy electrons. We here focus on …
TDDFT studies on the structures and ECD spectra of chiral bisarylimidos bearing different lengths of o-alkoxy chain-substituted polyoxomolybdates
JP Wang, LK Yan, GC Yang, W Guan, ZM Su - Journal of Molecular …, 2012 - Elsevier
The chiroptical properties of bisarylimidos bearing o-alkoxy chain-substituted
polyoxomolybdates [Mo6O17 (2, 2′-NC6H4OCnH2nOC6H4N)] 2−[n= 4 (2), 6 (3±), 8 (4)] …
polyoxomolybdates [Mo6O17 (2, 2′-NC6H4OCnH2nOC6H4N)] 2−[n= 4 (2), 6 (3±), 8 (4)] …
Temporary anion states of radiosensitive halopyrimidines: Shape and core-excited resonances
HY Cheng, YC Chen, CJ Lin, WC Liu… - … and Theoretical Chemistry, 2016 - Elsevier
Halopyrimidines are known to be important radiosensitizers in the radiation treatment of
cancer. The characterization of their temporary anion states (TASs) is important in the …
cancer. The characterization of their temporary anion states (TASs) is important in the …
A Time-Dependent Density Functional Theory Study of the Structure and Electronic Spectroscopy of the Group 7 Mixed-Metal Carbonyls: MnTc(CO)10, MnRe(CO)10, and TcRe …
RG McKinlay, MJ Paterson - The Journal of Physical Chemistry A, 2012 - ACS Publications
A detailed study of the structure, infrared, and electronic spectra of the mixed-metal group 7
carbonyls MnTc (CO) 10, MnRe (CO) 10, and TcRe (CO) 10 is presented using density …
carbonyls MnTc (CO) 10, MnRe (CO) 10, and TcRe (CO) 10 is presented using density …