Amidinoquinoxaline N-oxides as novel spin traps

RSC Advances ◽  
2015 ◽  
Vol 5 (4) ◽  
pp. 2724-2731 ◽  
Author(s):  
Nadia Gruber ◽  
Lidia L. Piehl ◽  
Emilio Rubin de Celis ◽  
Jimena E. Díaz ◽  
María B. García ◽  
...  
Keyword(s):  
Spin Traps ◽  
Mp2 Calculations ◽  
Dft And Mp2 Calculations

A series of nitrones were synthesized and tested as novel spin traps. The adducts generated by CH3 addition showed remarkably persistent signals. Their EPR features and kinetics were rationalised by DFT and MP2 calculations.

DFT and MP2 calculations on new series of hydroxythioxanthones

2013 ◽  
Vol 1039 ◽  
pp. 8-21 ◽  
Author(s):  
Alireza Salimi Beni ◽  
Setareh Mirzaei Monfared
Keyword(s):  
Mp2 Calculations ◽  
Dft And Mp2 Calculations

DFT and MP2 Calculations on Tautomers and Water-Assisted Proton Transfer on 1,2,5-Oxadiazol-4,3-diamine

2018 ◽  
Vol 92 (1) ◽  
pp. 99-110 ◽  
Author(s):  
Alireza Salimi Beni ◽  
Maryam Zarandi ◽  
Akram Hashemi ◽  
Behzad Hosseinzadeh ◽  
Alireza Najafi Chermahini
Keyword(s):  
Proton Transfer ◽  
Mp2 Calculations ◽  
Dft And Mp2 Calculations

scholarly journals Conformational study of isolated pindolol by HF, DFT and MP2 calculations

2007 ◽  
Vol 806 (1-3) ◽  
pp. 231-238 ◽  
Author(s):  
Sandra C.C. Nunes ◽  
A.J. Lopes Jesus ◽  
Mário Túlio S. Rosado ◽  
M. Ermelinda S. Eusébio
Keyword(s):  
Conformational Study ◽  
Mp2 Calculations ◽  
Dft And Mp2 Calculations

DFT and MP2 calculations of the static dipole hyperpolarizabilities of DAAD Quadrupolar Molecules

2009 ◽  
Vol 9 (4-6) ◽  
pp. 343-352
Author(s):  
Emildo Marcano ◽  
Emilio Squitieri ◽  
Juan Murgich ◽  
Humberto Soscún
Keyword(s):  
Mp2 Calculations ◽  
Dft And Mp2 Calculations

Crystal and Molecular Structure of Pyrrole-2-carboxylic Acid; π-Electron Delocalization of Its Dimers−DFT and MP2 Calculations

2004 ◽  
Vol 108 (27) ◽  
pp. 5815-5822 ◽  
Author(s):  
Sławomir J. Grabowski ◽  
Alina T. Dubis ◽  
Dariusz Martynowski ◽  
Marek Główka ◽  
Marcin Palusiak ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Carboxylic Acid ◽  
Crystal And Molecular Structure ◽  
Electron Delocalization ◽  
Mp2 Calculations ◽  
Dft And Mp2 Calculations

Hydration Analysis of Antiviral Agent AZT by Means of DFT and MP2 Calculations

2010 ◽  
Vol 114 (46) ◽  
pp. 15199-15211 ◽  
Author(s):  
M. Alcolea Palafox ◽  
Jéssica Talaya
Keyword(s):  
Antiviral Agent ◽  
Mp2 Calculations ◽  
Dft And Mp2 Calculations
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