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

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

Publisher： NRC Research Press

ISSN： 1480-3291

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

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

Related content

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

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

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

By Belyaeva V.   Frolov Yu.   Voronkov M.  

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

Springer Publishing Company

Access to resources Recommend Favorite

Comparative study of DFT/B3LYP, B3PW91, and HSEH1PBE methods applied to molecular structures and spectroscopic and electronic properties of flufenpyr and amipizone

By Avcı D.   Bahçeli S.   Tamer Ö.   Atalay Y.  

Canadian Journal of Chemistry, Vol. 93, Iss. 10, 2015-01 ,pp. : 1147-1156

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