Zobrazeno 1 - 10
of 1 191
pro vyhledávání: '"Paul von Ragué Schleyer"'
Publikováno v:
International Journal of Photoenergy, Vol 2009 (2009)
Quantum-mechanical electronic structure computations were employed to explore initial steps towards a comprehensive design of polycarborane architectures through assembly of molecular units. Aspects considered were (i) the striking modification of ge
Externí odkaz:
https://doaj.org/article/a29242686b3a4daa85b138b2b7eb3891
Publikováno v:
Accounts of Chemical Research. 49:1191-1199
The classic SEAr mechanism of electrophilic aromatic substitution (EAS) reactions described in textbooks, monographs, and reviews comprises the obligatory formation of arenium ion intermediates (σ complexes) in a two-stage process. Our findings from
Publikováno v:
Angewandte Chemie International Edition. 59:7986-7986
Publikováno v:
Angewandte Chemie. 132:8062-8062
Publikováno v:
Angewandte Chemie International Edition. 54:9468-9501
The idea of planar tetracoordinate carbon (ptC) was considered implausible for a hundred years after 1874. Examples of ptC were then predicted computationally and realized experimentally. Both electronic and mechanical (e.g., small rings and cages) e
Publikováno v:
Angewandte Chemie. 127:9602-9637
Autor:
Paul von Ragué Schleyer, Gregory H. Robinson, Henry F. Schaefer, Yu-Zhong Wang, Pingrong Wei, Mingwei Chen, Yaoming Xie
Publikováno v:
Nature Chemistry. 7:509-513
Molecular SiO2 and other simple silicon oxides have remained elusive despite the indispensable use of silicon dioxide materials in advanced electronic devices. Owing to the great reactivity of silicon-oxygen double bonds, as well as the low oxidation
Publikováno v:
Organic Letters. 16:6116-6119
The aromatic character of fused polycyclic systems varies with the nature of their annulated rings. Computed extra cyclic resonance energies (ECREs) reveal that the central six membered rings (6MRs) of the heterocyclic fused congeners 1-5 are "[6]rad
Autor:
María A. Fernández-Herrera, Said Jalife, Gerardo Martínez-Guajardo, Gabriel Merino, Paul von Ragué Schleyer, Claudia Zavala-Oseguera
Publikováno v:
European Journal of Organic Chemistry. 2014:7955-7959
Extremely complicated isomerization mechanisms for the isomerization of the 2-norbornyl to 1,3-dimethylcyclopentenyl cation observed in the gas phase have been elucidated through Born–Oppenheimer molecular dynamics simulations and ab initio computa
Publikováno v:
Journal of the American Chemical Society. 136:13526-13529
Computed association energies and dissected nucleus-independent chemical shifts (NICS) document the mutual enhancement (or reduction) of intermolecular interactions and the aromaticity of H-bonded substrates. H-bonding interactions that increase cycl