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

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

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

scholarly journals Assignment of O–O and Mo=O Stretching Frequencies of Molybdenum/Tungsten Complexes Revisited

2015 ◽  
Vol 2015 ◽  
pp. 1-10 ◽  
Author(s):  
Choon Wee Kee
Keyword(s):  
Good Compromise ◽  
Tungsten Complexes ◽  
Mp2 Calculations ◽  
Dft And Mp2 Calculations ◽  
Speed And Accuracy ◽  
And Tungsten

The assignment of peroxo stretching frequencies for Molybdenum and Tungsten complexes is studied by DFT and MP2 calculations. We found that M06 functional is unsuitable for assignment of Mo=O and O–O stretches in CpMo(η2-O2)OCH3and we found that MP2 and even the def2-TZVP do not give accurate order of asymmetric and symmetric Mo=O stretching. We recommend the M06L, which is a good compromise between speed and accuracy, for works involving these complexes. For a series of ten Molybdenum and Tungsten complexes studied we found that, for Mo/W=O stretching frequencies at M06L/def2-TZVP, after scaling, a small RMSD of 15 cm−1could be obtained. However peroxo stretching frequencies RMSD remains high at 40 cm−1after scaling. This could potentially point out the need for reassignment of experimental peroxo frequencies in some of the works cited in this report.

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