a-Deprotonated allyl ethers: conformational mobility and conformational preferences
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Following the computational strategy proposed by Mulliken in 1939 (J. Chem. Phys. 1939, 7 (5), 339-352), when the concept of hyperconjugation was coined, we evaluated the hyperconjugative stabilization energy in 1,1,1-trihaloethane using the block-localize ...
The dissociative chemisorption of singly deuterated methane (CH3D) has been studied on the steps and terraces of a Pt(211) surface by quantum state resolved molecular beam methods. At incident translational energy (Et) below 50 kJ/mol, CH3D dissociates onl ...
Despite the widespread use and numerous successful applications of density functional theory, descriptions of hydrocarbon reaction energies remain problematic. Illustrative examples include large underestimation of energies associated with alkane bond sepa ...
Naturally occurring intrastrand oxidative crosslink lesions have proven to be a potent source of endogenous DNA damage. Among the variety of lesions that can be formed and have been identified, G[8-5]C damage (in which the C8 atom of a guanine is covalentl ...
Hydrogen bonding in ionic liquids based on the 1-(2'-hydroxylethyl)-3-methylimidazolium cation (C(2)OHmim) and various anions (A) of differing H-bond acceptor strength, viz. hexafluorophosphate PF6, tetrafluoroborate BF4, bis-(trifluoro ...
The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. ...
In this work we assess the performance of different dispersion-corrected DFT approaches (M06, M06-2X, DFT-D3 and DCACP) in reproducing high-level wave function based benchmark calculations on the weakly bound halogen dimers (X2)2 and X2-Ar (for X=F,Cl,Br,I ...
Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for computational studies of biomolecules. We have performed calculations on the h ...
The torsional barriers of 2'-substituted 2-arylpyridines have been probed experimentally (by using dynamic NMR spectroscopy) and computationally (by using density functional theory). Due to the compressibility of the lone pair, the torsional barriers of th ...
By making use of a novel diastereotopicity probe, namely C(CF3)(2)OH, it has been possible to measure by very low temperature F-19 NMR spectroscopy the elusive aryl aryl rotation barriers of biphenyls bearing an OH or F group in one rill position. The expe ...
