Configurational Properties of N,N′-Dimethyl-1,3-Diazacyclohexane and Its Analogues Containing P and As Atoms: A Hybrid-DFT Study and NBO Interpretation

2010 ◽  
Vol 186 (1) ◽  
pp. 44-57 ◽  
Author(s):  
Alireza Zinlynezhad ◽  
Davood Nori-Shargh ◽  
Neda Najma ◽  
Hooriye Yahyaei
Keyword(s):  
Dft Study ◽  
Nbo Interpretation

Conformational behaviours of 2-substituted cyclohexanones: a complete basis set, hybrid-DFT study and NBO interpretation

2011 ◽  
Vol 37 (14) ◽  
pp. 1207-1220 ◽  
Author(s):  
Fatemeh Azarakhshi ◽  
Davood Nori-Shargh ◽  
Hosein Attar ◽  
Nasrin Masnabadi ◽  
Hooriye Yahyaei ◽  
...  
Keyword(s):  
Basis Set ◽  
Dft Study ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Nbo Interpretation

Conformational Behaviors of 2-Substituted Cyclohexanone Oximes: An AB Initio, Hybrid Dft Study, and NBO Interpretation

2012 ◽  
Vol 187 (2) ◽  
pp. 276-293 ◽  
Author(s):  
Fatemeh Azarakhshi ◽  
Davood Nori-Shargh ◽  
Nasrin Masnabadi ◽  
Hooriye Yahyaei ◽  
Seiedeh Negar Mousavi
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Nbo Interpretation

Hybrid-DFT Study and NBO Interpretation of the Configurational Behavior of 2-Halotetrahydrothiopyran S-Oxides

2013 ◽  
Vol 188 (7) ◽  
pp. 839-849
Author(s):  
Saeed Jameh-Bozorghi ◽  
Davood Nori-Shargh ◽  
Seiedeh Negar Mousavi ◽  
Amin Rezaei
Keyword(s):  
Dft Study ◽  
Nbo Interpretation

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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