Predicting kinetically unstable C-C bonds from the ground-state properties of a molecule.
نویسندگان
چکیده
Determining the weakest link: A simple analysis pinpoints kinetically unstable carbon-carbon bonds. No prior knowledge of reaction pathways is necessary and the approach is particularly helpful for the prediction of novel molecules. krel =relaxed force constant, req =bond length.
منابع مشابه
Theoretical Studies of Solvent Effects on the Electronic Properties of 1, 3-Bis [(Furan-2-yl) Methylene] Urea and Thiourea
The synthesis and characterization of 1, 3-bis [(furan-2-yl) methylene] urea (BFMU) and 1, 3-bis [furan-2-yl) methylene] thiourea (BFMT) have been reported by our research team. The effects of solvents polarity on their electronic transition energies (HOMO-LUMO) and associated qualitative structure activity relationship parameters (i.e. log P, ionization energies and global hardness) were inves...
متن کاملDetermination of unstable tectonic zones in C–North deposit, Sangan, NE Iran using GPR method: importance of structural geology
Ground Penetrating Radar (GPR) is an effective and practical geophysical imaging tool, with a wide set of applications in geological mapping of subsurface information. This research study aims at determination of the geophysical parameter differences in the subsurface geological structures and construction of a 3D fracture model. GPR and resistivity methods were applied to detect the unstable t...
متن کاملExistence of ground states for approximately inner two--parameter $C_0$--groups on $C^*$--algebras
In this paper, we generalize the definitions of approximately inner $C_0$-groups and their ground states to the two- parameter case and study necessary and sufficient conditions for a state to be ground state. Also we prove that any approximately inner two- parameter $C_0$--group must have at least one ground state. Finally some applications are given.
متن کاملc-theorem violation for effective central charge of infinite-randomness fixed points
Topological insulators supporting non-Abelian anyonic excitations are in the center of attention as candidates for topological quantum computation. In this paper, we analyze the ground-state properties of disordered non-Abelian anyonic chains. The resemblance of fusion rules of non-Abelian anyons and real-space decimation strongly suggests that disordered chains of such anyons generically exhib...
متن کاملThe Study of Substituent effect on Osmabenzene complexes
The electronic structure and properties of the osmaabenzenes and para substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. Systematic studies on the substituent effect in para substituted osmabenzenes complexes have been studied. The following substituents were taken into consideration: H, F, CH3,OH, NH2,CN, NO<...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Angewandte Chemie
دوره 52 40 شماره
صفحات -
تاریخ انتشار 2013