Vibrational analysis and NMR properties based on ab initio and DFT calculations of two naturally occurring xanthones: 1,5-dihydroxy-2,3-dimethoxyxanthone and 1-hydroxy-5-methoxy-2,3-methylenedioxyxanthone

2005 ◽  
Vol 733 (1-3) ◽  
pp. 53-61 ◽  
Author(s):  
Norberto Sanches Gonçalves ◽  
Rodrigo Cristiano ◽  
Moacir Geraldo Pizzolatti ◽  
Fabio da Silva Miranda
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Vibrational Analysis ◽  
Naturally Occurring ◽  
Nmr Properties ◽  
Ab Initio And Dft

The molecular structure of using gas-phase electron diffraction and ab initio and DFT calculations

2007 ◽  
Vol 692 (5) ◽  
pp. 1161-1167 ◽  
Author(s):  
Derek A. Wann ◽  
Sarah L. Hinchley ◽  
Heather E. Robertson ◽  
Matthew D. Francis ◽  
John F. Nixon ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Gas Phase Electron Diffraction ◽  
Ab Initio And Dft

Heats of formation of cyano derivatives from ab initio and DFT calculations

2010 ◽  
Vol 955 (1-3) ◽  
pp. 42-46 ◽  
Author(s):  
Yubo Li ◽  
Wenfeng Zhou ◽  
Jiaheng Zhang ◽  
Runhua Lu ◽  
Haixiang Gao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Heats Of Formation ◽  
Ab Initio And Dft

Theoretical, ab initio and DFT, study of the structure and vibrational analysis of Raman, IR and INS spectra of (CH3)3SiNCO

2006 ◽  
Vol 330 (1-2) ◽  
pp. 26-42 ◽  
Author(s):  
M.P. Fernández-Liencres ◽  
A. Navarro ◽  
A. Ben Altabef ◽  
J.J. López-González ◽  
M. Fernández-Gómez ◽  
...  
Keyword(s):  
Ab Initio ◽  
Vibrational Analysis ◽  
Dft Study ◽  
Ab Initio And Dft

Synthesis, Characterization, Structure, Ab Initio and DFT Calculations of 2-Amino-N-(3-phenylprop-2-enylidene)aniline

2011 ◽  
Vol 41 (8) ◽  
pp. 1154-1157 ◽  
Author(s):  
Aliakbar Dehno Khalaji ◽  
Hossein Mighani ◽  
Kazuma Gotoh ◽  
Hiroyuki Ishida
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Ab Initio And Dft
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