DFT(B3LYP) calculations of silatranes and their radical cations. First ionization potentials

Author： Belyaeva V.   Frolov Yu.   Voronkov M.  

Publisher： Springer Publishing Company

ISSN： 0022-4766

Source： Journal of Structural Chemistry, Vol.46, Iss.6, 2005-11, pp. : 1072-1076

Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.

Previous Menu Next

Abstract

Related content

Predicting the substituent and solvent effects on the radical scavenger activity of ethoxyquin derivatives: a DFT/B3LYP study

By Najafi Meysam   Najafi Malihe  

Canadian Journal of Chemistry, Vol. 91, Iss. 6, 2013-03 ,pp. : 457-464

NRC Research Press

Access to resources Recommend Favorite

Theoretical study of phenol and hydroxyl radical reaction mechanism in aqueous medium by the DFT/B3LYP/6-31+G(d,p)/CPCM model

By Jayathilaka Pavithra Bhakthi   Pathiraja Gayani Chathurika   Bandara Athula   Subasinghe Nalaka Deepal   Nanayakkara Nadeeshani  

Canadian Journal of Chemistry, Vol. 92, Iss. 9, 2014-01 ,pp. : 809-813

NRC Research Press

Access to resources Recommend Favorite

Improvement of the Optoelectronic Properties of Organic Molecules for Nanoelectronics and Solar Cells Applications: via DFT-B3LYP Investigations

By  

Current Physical Chemistry, Vol. 7, Iss. 1, 2017-08 ,pp. : 39-46

Bentham Science Publishers

Access to resources Recommend Favorite

A DFT/B3LYP Investigation of Sulfur Doping at 6.25% on ZnO Material

By  

Current Physical Chemistry, Vol. 5, Iss. 3, 2015-08 ,pp. : 263-267

Bentham Science Publishers

Access to resources Recommend Favorite

Synthesis and Antifungal Activity against Fusarium oxysporum of Some Brassinin Analogs Derived from l-tryptophan: A DFT/B3LYP Study on the Reaction Mechanism

By Quiroga Diego   Becerra Lili Dahiana   Sadat-Bernal John   Vargas Nathalia   Coy-Barrera Ericsson  

Molecules, Vol. 21, Iss. 10, 2016-10 ,pp. : 1349-1349

MDPI

Access to resources Recommend Favorite