P
Paul von Ragué Schleyer
Researcher at University of Erlangen-Nuremberg
Publications - 888
Citations - 53731
Paul von Ragué Schleyer is an academic researcher from University of Erlangen-Nuremberg. The author has contributed to research in topics: Ab initio & Ab initio quantum chemistry methods. The author has an hindex of 99, co-authored 888 publications receiving 51421 citations. Previous affiliations of Paul von Ragué Schleyer include University of Edinburgh & Yarmouk University.
Papers
More filters
Journal ArticleDOI
Molecular mechanics and ab initio calculations on cyclopentadienyl cations
TL;DR: In this article, the parent and alkylated singlet cyclopentadienyl cations were compared with force field calculations of 1,3 π-interactions and anti-aromatic destabilization energies, and two Jahn-Teller distorted isomeric structures with almost identical energies were found for the parent cation.
Journal ArticleDOI
The structure of CCH
TL;DR: In this article, the relative energies of low-lying electronic states of the ethynyl cation CCH+ were examined at the highest level of theory with another triplet 3J− only 2.4 kcal/mole higher in energy.
Journal ArticleDOI
Density functional theory studies of inorganic metallocene multidecker V(n)(P(6))(n+1) (n=1-4) sandwich clusters.
TL;DR: The smallest sandwich cluster, V(P(6))(2), has the high stability and might serve as a building block for one-dimensional inorganic polymers with high stabilities.
Journal ArticleDOI
Dilithium tribenzylidenemethane-2-TMEDA: the first x-ray structure of a Y-conjugated trimethylenemethane dianion derivative
Dieter Wilhelm,Hans Dietrich,Timothy Clark,Waruno Mahdi,Alexander J. Kos,Paul von Ragué Schleyer +5 more
TL;DR: In this paper, the authors present a tripartite liaison du carbone central (1,388 A) that is considerably more courte than les 2 autres ( 1,433 A and 1,46 A) in the groupe P1.
Journal ArticleDOI
Confirmation of the H-bridged structure of the 2-butyl cation by comparison of experimental and ab initio IR frequencies
Peter Buzek,Paul von Ragué Schleyer,Stefan Sieber,Wolfram Koch,J. W. De M. Carneiro,Hrvoj Vančik,Dionis E. Sunko +6 more
TL;DR: The IR spectrum of the 2-butyl cation, measured at −125 °C in an SbF5 matrix and calculated ab initio(MP2(FULL)/6-31G*), is characterized by a C(H [graphic omitted] ) C peak at 2175 cm-1 assigned to the nonclassical H-bridged (C2-symmetry) structure as discussed by the authors.