Ab Initio and Density Functional Theory (DFT) Study on [1,5] Sigmatropic Rearrangements in Pyrroles, Phospholes, and Siloles and Their Diels−Alder Reactivities†,#

2003 ◽  
Vol 107 (28) ◽  
pp. 5479-5487 ◽  
Author(s):  
T. C. Dinadayalane ◽  
K. Geetha ◽  
G. Narahari Sastry
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Diels Alder ◽  
Dft Study ◽  
Functional Theory ◽  
Sigmatropic Rearrangements

Solvent effects on Diels-Alder reactions: ab initio versus density functional theory

1995 ◽  
Author(s):  
X. Assfeld ◽  
M. F. Ruiz-López ◽  
L. Salvatella ◽  
J. I. García ◽  
J. A. Mayoral
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Solvent Effects ◽  
Density Functional ◽  
Diels Alder ◽  
Functional Theory

A new healable polymer material based on ultrafast Diels–Alder ‘click’ chemistry using triazolinedione and fluorescent anthracyl derivatives: a mechanistic approach

2019 ◽  
Vol 10 (37) ◽  
pp. 5070-5079 ◽  
Author(s):  
Prantik Mondal ◽  
Gourhari Jana ◽  
Prasanta Kumar Behera ◽  
Pratim Kumar Chattaraj ◽  
Nikhil K. Singha
Keyword(s):  
Density Functional Theory ◽  
Click Chemistry ◽  
Polymer Material ◽  
Density Functional ◽  
Diels Alder ◽  
Dft Study ◽  
Functional Theory ◽  
Mechanistic Approach

Development of a new healable polymer based on ultrafast Diels–Alder ‘click’ chemistry using fluorescent anthracyl and TAD derivatives. The ultrafast mechanistic approach is rationalized via Density Functional Theory (DFT) study.

The interaction between NO and Z–CuO zeolite models: ab initio and density functional theory (DFT) study

2002 ◽  
Vol 592 (1-3) ◽  
pp. 29-36 ◽  
Author(s):  
Humberto Soscún ◽  
Olga Castellano ◽  
Federico Arrieta ◽  
Javier Hernández
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory

scholarly journals Boron and nitrogen doping in graphene: an experimental and density functional theory (DFT) study

Nano Express ◽  
2020 ◽  
Vol 1 (1) ◽  
pp. 010027
Author(s):  
Cantekin Kaykılarlı ◽  
Deniz Uzunsoy ◽  
Ebru Devrim Şam Parmak ◽  
Mehmet Ferdi Fellah ◽  
Özgen Çolak Çakır
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Dft Study ◽  
Functional Theory

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

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