منابع مشابه
Kinetics of thermoneutral intermolecular hydrogen migration in alkyl radicals.
High pressure limits of thermal rate constants of intramolecular hydrogen migrations, particularly 1,3 to 1,6 H-shift in propyl, butyl, pentyl and hexyl radicals, respectively, were calculated using the canonical variational transition state theory (CVT) with a multi-dimensional small-curvature tunneling (SCT) correction over the temperature range of 300-3000 K. The CCSD(T)/cc-pVDZ//BH&HLYP/cc-...
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In this paper, we propose a new and complete mechanism for dual fluorescence of methyl salicylate (MS) under different conditions using a combined experimental (i.e., steady-state absorption and emission spectra and time-resolved fluorescence spectra) and theoretical (i.e., time-dependent density function theory) study. First, our theoretical study indicates that the barrier height for excited ...
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A new mechanism for generating C-O bonds from metal-hydrocarbyls involving homolytic, intermolecular migration of the hydrocarbyl group to a vanadium oxo is reported. Responsible for the C-O bond in phenol formed by the reaction of OVCl3 with HgPh2, it may provide air-regenerable metal oxos a role in aerobic alkane oxidations.
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The nature of molecular interactions is examined. Intermolecular forces are divided into long-range and short-range components; the former operate at distances where the effects of electron exchange are negligible and decrease as an inverse power of the separation. The long-range interactions may be subdividied into electrostatic, induction and dispersion contributions, where the electrostatic ...
متن کاملIntermolecular contrast in atomic force microscopy images without intermolecular bonds.
Intermolecular features in atomic force microscopy images of organic molecules have been ascribed to intermolecular bonds. A recent theoretical study [P. Hapala et al., Phys. Rev. B 90, 085421 (2014)] showed that these features can also be explained by the flexibility of molecule-terminated tips. We probe this effect by carrying out atomic force microscopy experiments on a model system that con...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2002
ISSN: 0108-7673
DOI: 10.1107/s0108767302090724