scholarly journals Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3,6-difluoro-p-xylene, 3,6-dichloro-p-xylene and 3,6-dibromo-pxylene: DFT study

Heliyon ◽  
2020 ◽  
Vol 6 (12) ◽  
pp. e05783
Author(s):  
Emmanuel A. Bisong ◽  
Hitler Louis ◽  
Tomsmith O. Unimuke ◽  
Joseph O. Odey ◽  
Emmanuel I. Ubana ◽  
...  
Keyword(s):  
Spectroscopic Properties ◽  
Nbo Analysis ◽  
Dft Study

Spectral Properties of α and β L Rhamno-Indigo Molecules and Activities Prediction Through NBO Analysis. A DFT Study

2016 ◽  
Vol 230 (5-7) ◽  
Author(s):  
Khadidja Adjir ◽  
Majda Sekkal-Rahal ◽  
Aurélien Moncomble ◽  
Jean-Paul Cornard
Keyword(s):  
Physical Properties ◽  
Spectral Properties ◽  
Nbo Analysis ◽  
Dft Study ◽  
Spectral Features

AbstractStructural and physical properties such as some spectral features of

Different electronic structures and spectroscopic properties of cationic [M(ppy)2(N∧N)]+ (M = Rh, Ir; N∧N = Hcmbpy, H2dcbpy), a DFT study

2009 ◽  
Vol 11 (29) ◽  
pp. 6051 ◽  
Author(s):  
Xiao-Na Li ◽  
Zhi-Jian Wu ◽  
Hong-Jie Zhang ◽  
Xiao-Juan Liu ◽  
Liang Zhou ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Spectroscopic Properties ◽  
Dft Study

Intramolecular hydrogen bonds in the sulfonamide derivatives of oxamide, dithiooxamide, and biuret. FT-IR and DFT study, AIM and NBO analysis

Tetrahedron ◽  
2010 ◽  
Vol 66 (44) ◽  
pp. 8551-8556 ◽  
Author(s):  
B.A. Shainyan ◽  
N.N. Chipanina ◽  
T.N. Aksamentova ◽  
L.P. Oznobikhina ◽  
G.N. Rosentsveig ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Nbo Analysis ◽  
Dft Study ◽  
Intramolecular Hydrogen Bonds ◽  
Ft Ir ◽  
Intramolecular Hydrogen ◽  
Derivatives Of ◽  
Aim And Nbo

Electronic, magnetic and spectroscopic properties of doped Mn(1−x)AxWO4(A  =  Co, Cu, Ni and Fe) multiferroic: an experimental and DFT study

2016 ◽  
Vol 29 (7) ◽  
pp. 075901 ◽  
Author(s):  
Priyanath Mal ◽  
G Bera ◽  
P Rambabu ◽  
G R Turpu ◽  
Brahmananda Chakraborty ◽  
...  
Keyword(s):  
Spectroscopic Properties ◽  
Dft Study

Synthesis, Spectroscopic Properties and DFT Study of (E)-1-[(3-(trifluoromethyl)phenylimino)methyl]naphthalen-2-olate

2014 ◽  
Vol 116 (4) ◽  
pp. 623-630
Author(s):  
G. Alpaslan ◽  
M. Macit ◽  
A. Erdönmez ◽  
O. Büyükgüngör
Keyword(s):  
Spectroscopic Properties ◽  
Dft Study

Synthesis, spectroscopic properties and DFT study of (E)-1-[(3-(trifluoromethyl)phenylimino)methyl]naphthalen-2-olate

2014 ◽  
Vol 116 (4) ◽  
pp. 579-586 ◽  
Author(s):  
G. Alpaslan ◽  
M. Macit ◽  
A. Erdönmez ◽  
O. Büyükgüngör
Keyword(s):  
Spectroscopic Properties ◽  
Dft Study
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