scholarly journals Electronic Structure for C4'-Substituted Stavudine: ab initio and DFT Investigation

2013 ◽  
Vol 25 (17) ◽  
pp. 9789-9794 ◽  
Author(s):  
Karrar A.S. Alameed ◽  
Falah Shareef
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio And Dft

scholarly journals Novel organic material with potential NLO application - electronic and spectroscopic properties

2008 ◽  
Vol 6 (4) ◽  
pp. 592-599 ◽  
Author(s):  
B.B. Koleva ◽  
T. Kolev ◽  
R. Nikolova ◽  
Y. Zagraniarsky ◽  
M. Spiteller
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ir Spectroscopy ◽  
Ab Initio ◽  
Organic Material ◽  
Spectroscopic Properties ◽  
Thermal Methods ◽  
Polarized Ir Spectroscopy ◽  
Cosy Nmr ◽  
Ab Initio And Dft

AbstractNovel dicyanoisophorone derivative, (E)-2-(3-(4-aminostyryl)-5,5-dimethylcyclohex-2-enylidene)malononitrile, is synthesized and its structure elucidated by means of conventional and linear polarized IR-spectroscopy of oriented colloids in nematic host, 1H, 13C, 1H, 1H-COSY NMR, HPLC tandem ESI MS-MS spectrometry, UV-VIS and thermal methods. Ab initio and DFT level of theory are used to theoretically obtain the electronic structure and optical properties, both in ground and exited state, of the compound.

Electronic Structure and Chemical Bonding in the OTi–N2Complexes: A Systematic ab Initio and DFT Study

2013 ◽  
Vol 117 (21) ◽  
pp. 4462-4471 ◽  
Author(s):  
Asma Marzouk ◽  
Bruno Madebène ◽  
M. Esmaïl Alikhani
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Chemical Bonding ◽  
Dft Study ◽  
Ab Initio And Dft

scholarly journals Electronic Structure and Physical-Chemistry Property Relationship for Oxazole Derivatives by Ab Initio and DFT Methods

2011 ◽  
Vol 2011 ◽  
pp. 1-7 ◽  
Author(s):  
Salah Belaidi ◽  
Malika Mellaoui
Keyword(s):  
Physical Chemistry ◽  
Electronic Structure ◽  
Ab Initio ◽  
Dipole Moments ◽  
Electron Affinities ◽  
Dft Theory ◽  
Dft Methods ◽  
Net Charges ◽  
Ab Initio And Dft ◽  
Oxazole Derivatives

The geometric, electronic structure, effect of the substitution, and structure physical-chemistry relationship for oxazoles derivatives have been studied by ab initio and DFT theory. In the present work, the calculated values, namely, net charges, bond lengths, dipole moments, electron affinities, heats of formation, and QSAR properties are reported and discussed in terms of the reactivity of oxazole derivatives.

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