2- H -Methoxyoxete: a reactive intermediate en route to methyl acrylate from methoxyacetylene and formaldehyde under BF 3 catalysis. An ab initio HF and DFT study

Tetrahedron ◽  
2001 ◽  
Vol 57 (15) ◽  
pp. 3099-3104 ◽  
Author(s):  
Magali Oblin ◽  
Michel Rajzmann ◽  
Jean-Marc Pons
Keyword(s):  
Ab Initio ◽  
Methyl Acrylate ◽  
Dft Study ◽  
Reactive Intermediate ◽  
Ab Initio Hf

Second hyperpolarisability of furan homologues C4H4X (X=O, S, Se, Te): ab initio HF and DFT study

2000 ◽  
Vol 332 (1-2) ◽  
pp. 175-180 ◽  
Author(s):  
Salvatore Millefiori ◽  
Andrea Alparone
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Ab Initio Hf

FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 4-N,N′-dimethylamino pyridine

2008 ◽  
Vol 71 (3) ◽  
pp. 898-906 ◽  
Author(s):  
N. Sundaraganesan ◽  
S. Kalaichelvan ◽  
C. Meganathan ◽  
B. Dominic Joshua ◽  
J. Cornard
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Ft Ir ◽  
Hf And Dft Calculations ◽  
Ab Initio Hf ◽  
Ft Raman

Aromatic Excimers: Ab Initio and TD-DFT Study

2012 ◽  
Vol 9 (1) ◽  
pp. 847-856 ◽  
Author(s):  
Maciej Kołaski ◽  
C. R. Arunkumar ◽  
Kwang S. Kim
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Td Dft

Could the increased structural versatility imposed by non-halogen ligands bring something new for polynuclear superhalogens? A case study on binuclear [Mg2L5]− (L = –OH, –OOH and –OF) anions

2017 ◽  
Vol 19 (39) ◽  
pp. 26986-26995 ◽  
Author(s):  
Ru-Fang Zhao ◽  
Le Yu ◽  
Fu-Qiang Zhou ◽  
Jin-Feng Li ◽  
Bing Yin
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Structural Versatility

A combined ab initio and DFT study is performed in this work to explore the superhalogen properties of polynuclear structures based on the ligands of –OH, –OOH and –OF.

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