A DFT study on PBu3-catalyzed intramolecular cyclizations of N-allylic substituted α-amino nitriles for the formation of functionalized pyrrolidines: mechanisms, selectivities, and the role of catalysts

2016 ◽  
Vol 14 (11) ◽  
pp. 3130-3141 ◽  
Author(s):  
Linjie Zheng ◽  
Mingsheng Tang ◽  
Yang Wang ◽  
Xiaokang Guo ◽  
Donghui Wei ◽  
...  
Keyword(s):  
Dft Method ◽  
Dft Study ◽  
Intramolecular Cyclizations

The detailed mechanisms and stereoselectivities of PBu3-catalyzed intramolecular cyclizations for the formation of functionalized pyrrolidines have been investigated using a DFT method.

A DFT study on NHC-catalyzed intramolecular aldehyde–ketone crossed-benzoin reaction: mechanism, regioselectivity, stereoselectivity, and role of NHC

2016 ◽  
Vol 14 (27) ◽  
pp. 6577-6590 ◽  
Author(s):  
Wei Zhang ◽  
Yang Wang ◽  
Donghui Wei ◽  
Mingsheng Tang ◽  
Xinju Zhu
Keyword(s):  
Reaction Mechanism ◽  
Computational Study ◽  
Dft Method ◽  
Dft Study

A computational study on NHC-catalyzed intramolecular aldehyde–ketone crossed-benzoin reaction has been performed using a DFT method.

scholarly journals Acetylene and Ethylene Adsorption on a β-Mo2C(100) Surface: A Periodic DFT Study on the Role of C- and Mo-Terminations for Bonding and Hydrogenation Reactions

2017 ◽  
Vol 121 (36) ◽  
pp. 19786-19795 ◽  
Author(s):  
Carlos Jimenez-Orozco ◽  
Elizabeth Florez ◽  
Andres Moreno ◽  
Ping Liu ◽  
José A. Rodriguez
Keyword(s):  
Dft Study ◽  
Ethylene Adsorption ◽  
Hydrogenation Reactions ◽  
Periodic Dft

Formation of Ag2, Au2 and AgAu particles on MgO(100): DFT study on the role of support-induced charge transfer in metal–metal interactions

2009 ◽  
Vol 255 (16) ◽  
pp. 7380-7384 ◽  
Author(s):  
Silvia A. Fuente ◽  
Patricia G. Belelli ◽  
María M. Branda ◽  
Ricardo M. Ferullo ◽  
Norberto J. Castellani
Keyword(s):  
Charge Transfer ◽  
Dft Study ◽  
Metal Interactions ◽  
Metal Metal ◽  
Induced Charge

Theoretical study of first row transitional metals effects on stabilization of verdoheme analogues

2019 ◽  
Vol 23 (10) ◽  
pp. 1100-1109
Author(s):  
Afsaneh Taghizadeh ◽  
Maryam Daghighi Asli ◽  
Parisa Rajabali Jamaat
Keyword(s):  
Chemical Potential ◽  
Dft Method ◽  
Basis Set ◽  
Orbital Energy ◽  
Central Metal ◽  
Transitional Metals ◽  
Solvent Phase ◽  
Energy Formula ◽  
Homo And Lumo

Heme catabolism is an important physiological process that converts heme to biliverdin in the presence of heme oxygenase which has an essential role in destroying unwanted heme. Verdohemes, the green iron (II) complexes of the 5-oxaporphyrin macrocycle are produced by oxidative destruction of heme. The main goal of this study is clarification of the central metal effect on stabilization of metal 5-oxaporphyrin molecules. To investigate the role of central metal on geometric and electronic properties of five coordinated verdoheme analogues, the first row transitional metals, including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn, as the central metal of five-coordinated metal 5-oxaporphyrins were systematically calculated without any symmetry constraint by using the B3LYP as DFT method and the 6-31G basis set in gas and solvent phases. According to the results, the stabilization energy of metal 5-oxaporphyrins increases with atomic mass in the solvent phase more than in the gas phase. By reviewing the properties such as the computed frontier orbital energy, HOMO and LUMO gap energy [Formula: see text], hardness [Formula: see text], chemical potential [Formula: see text], softness (s) and electrophilicity [Formula: see text], the pharmaceutical use of this compound can be discussed.

scholarly journals Intermolecular modulation of IR intensities in the solid state. The role of weak interactions in polyethylene crystal: A computational DFT study

2016 ◽  
Vol 145 (14) ◽  
pp. 144901 ◽  
Author(s):  
Daria Galimberti ◽  
Alberto Milani ◽  
Lorenzo Maschio ◽  
Chiara Castiglioni
Keyword(s):  
Solid State ◽  
Weak Interactions ◽  
Dft Study ◽  
Ir Intensities

scholarly journals XPS and DFT study of pulsed Bi-implantation of bulk and thin-films of ZnO—The role of oxygen imperfections

2016 ◽  
Vol 387 ◽  
pp. 1093-1099 ◽  
Author(s):  
D.A. Zatsepin ◽  
D.W. Boukhvalov ◽  
N.V. Gavrilov ◽  
E.Z. Kurmaev ◽  
I.S. Zhidkov
Keyword(s):  
Thin Films ◽  
Dft Study
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