Exploring electronic structures for the most stable isomers of C12B6N6 and B6N6C12 heterofullerenes based on NMR, NICS and NBO analysis: A DFT study

2012 ◽  
Vol 44 (10) ◽  
pp. 1992-1998 ◽  
Author(s):  
Maryam Anafcheh ◽  
Reza Ghafouri ◽  
Fereshteh Naderi
Keyword(s):  
Electronic Structures ◽  
Nbo Analysis ◽  
Dft Study

scholarly journals DFT study of α-Keggin, lacunary Keggin, and ironII–VI substituted Keggin polyoxometalates: the effect of oxidation state and axial ligand on geometry, electronic structures and oxygen transfer

RSC Advances ◽  
2020 ◽  
Vol 10 (56) ◽  
pp. 33718-33730
Author(s):  
Soheila Mir ◽  
Bahram Yadollahi ◽  
Reza Omidyan ◽  
Gholamhasan Azimi
Keyword(s):  
Electronic Structure ◽  
Oxidation State ◽  
Ir Spectrum ◽  
Electronic Structures ◽  
Oxygen Transfer ◽  
Nbo Analysis ◽  
Axial Ligand ◽  
Dft Study ◽  
Keggin Type

Herein, the geometry, electronic structure, Fe–ligand bonding nature and simulated IR spectrum of α-Keggin, lacunary Keggin and iron(ii–vi)-substituted Keggin type polyoxometalates have been studied using the DFT/OPTX-PBE method and NBO analysis.

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

Stability, Infrared Spectra and Electronic Structures of (ZrO2)n(n=3-6) Clusters: DFT Study

2011 ◽  
Vol 29 (1) ◽  
pp. 13-20 ◽  
Author(s):  
Rui Jin ◽  
Yonghong Zhang ◽  
Shiping Huang ◽  
Peng Wang ◽  
Pinghui Tian
Keyword(s):  
Infrared Spectra ◽  
Electronic Structures ◽  
Dft Study

Electronic Structures and Absorption Spectra of Linkage Isomers of Trithiocyanato (4,4‘,4‘ ‘-Tricarboxy-2,2‘:6,2‘ ‘-terpyridine) Ruthenium(II) Complexes:  A DFT Study

2006 ◽  
Vol 45 (19) ◽  
pp. 7600-7611 ◽  
Author(s):  
Sutapa Ghosh ◽  
G. Krishna Chaitanya ◽  
K. Bhanuprakash ◽  
Md. K. Nazeeruddin ◽  
M. Grätzel ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Electronic Structures ◽  
Dft Study ◽  
Linkage Isomers
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