Structure Revision of Plakotenin Based on Computational Investigation of Transition States and Spectroscopic Properties

2012 ◽  
Vol 134 (4) ◽  
pp. 2154-2160 ◽  
Author(s):  
Angela Bihlmeier ◽  
Emmanuel Bourcet ◽  
Stephanie Arzt ◽  
Thierry Muller ◽  
Stefan Bräse ◽  
...  
Keyword(s):  
Transition States ◽  
Spectroscopic Properties ◽  
Computational Investigation ◽  
Structure Revision

Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes

2014 ◽  
Vol 10 (2) ◽  
pp. 767-777 ◽  
Author(s):  
Claudio Greco ◽  
Giorgio Moro ◽  
Luca Bertini ◽  
Malgorzata Biczysko ◽  
Vincenzo Barone ◽  
...  
Keyword(s):  
Spectroscopic Properties ◽  
Computational Investigation

A computational investigation into the substituent effect on the chemo- and stereoselectivity of crossed intermolecular radical anion [2 + 2] cycloadditions of enones

RSC Advances ◽  
2014 ◽  
Vol 4 (108) ◽  
pp. 63475-63484 ◽  
Author(s):  
Chenchen Guo ◽  
Huiqun Wang ◽  
Bo-Zhen Chen ◽  
Zhiyuan Tian
Keyword(s):  
Substituent Effect ◽  
Radical Anion ◽  
Transition States ◽  
Steric Interaction ◽  
Computational Investigation ◽  
The Difference

The chemoselectivity of cycloaddition is caused by the bulky group on the C atoms which form σ bond in the first step. The stereoselectivity mainly caused by the difference in steric interaction between the trans and cis transition states.

Computational investigation of isomeric and conformeric structures of methyl iodoperoxide

2005 ◽  
Vol 83 (1) ◽  
pp. 9-15 ◽  
Author(s):  
Evangelos Drougas ◽  
Agnie M Kosmas
Keyword(s):  
Electronic Structure ◽  
Single Point ◽  
Transition States ◽  
Vibrational Frequencies ◽  
Basis Sets ◽  
Quantum Mechanical ◽  
Energy Structure ◽  
Computational Investigation ◽  
Electronic Structure Methods ◽  
Optimized Geometries

Quantum mechanical electronic structure methods are employed to investigate the isomeric and conformeric stuctures of methyl iodoperoxide. Optimized geometries and harmonic vibrational frequencies are calculated at the MP2 level of theory using two types of basis sets, the 6-311G(d,p) for all atoms and the 6-311G(d,p) combined with the LANL2DZ relativistic ECP procedure for iodine. Refinement of the energetics has been accomplished by performing single-point CCSD(T) calculations. Five isomers were determined in total among which iodomethyl hydroperoxide (ICH2OOH) is found to be the lowest energy structure. Conformational barriers and transition states that connect the isomeric forms have been characterized.Key words: methyl iodoperoxide, isomers, conformers.

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