Theoretical studies on the electronic structures and spectroscopic properties of a series of novel NCN-coordinating Pt(II) complexes

2009 ◽  
Vol 110 (9) ◽  
pp. 1605-1614
Author(s):  
Bao-Zhu Yang ◽  
Xin Zhou ◽  
Tao Liu ◽  
Fu-Quan Bai ◽  
Hong-Xing Zhang
Keyword(s):  
Electronic Structures ◽  
Spectroscopic Properties ◽  
Theoretical Studies

Experimental and Theoretical Studies on the Structural and Vibrational Spectra of Schiff Base and Their Complex

2019 ◽  
Vol 8 (1) ◽  
pp. 47-55
Author(s):  
Hadjer Far ◽  
Tahar Benaissa ◽  
Abdelhak Mohamed Touadjine ◽  
Asma Mostefai ◽  
Sofiane Daoudi ◽  
...  
Keyword(s):  
Schiff Base ◽  
Nmr Spectroscopy ◽  
Frequency Analysis ◽  
Electronic Structures ◽  
Vibrational Frequency ◽  
Spectroscopic Properties ◽  
Point Of View ◽  
Basis Set ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

The synthesis of 5,5 '- (ethane-1,2-diylbis (azaneylylidene)) bis (3-undecyl-1,5-dihydro-4H-1,2,4-triazol-4-amine) and its Co (II) complex was carried out, and their structural spectroscopic properties were determined. The mode of bonding for the complexes was accomplished based on the elemental analysis, IR, UV-Vis, and NMR spectroscopy. Electronic structures and spectroscopic properties of the title compound were investigated from the calculative point of view. DFT/B3LYP optimization was performed based on the 6–31++G(d,p) basis set. In addition, the vibrational frequency analysis was performed with the optimized geometry at the same level of theory.

Theoretical studies on electronic structures and spectroscopic properties of a series of novel β-diketonate Os(II) complexes

2008 ◽  
Vol 122 (1-2) ◽  
pp. 31-42 ◽  
Author(s):  
Jian-Po Zhang ◽  
Xin Zhou ◽  
Fu-Quan Bai ◽  
Hong-Xing Zhang ◽  
Au-Chin Tang
Keyword(s):  
Electronic Structures ◽  
Spectroscopic Properties ◽  
Theoretical Studies

Theoretical studies on the electronic structures and spectroscopic properties for a series of Osmium(II)-2,2′,6′,2′′-terpyridine complexes

2008 ◽  
Vol 121 (3-4) ◽  
pp. 123-134 ◽  
Author(s):  
Jian-Po Zhang ◽  
Xin Zhou ◽  
Tao Liu ◽  
Fu-Quan Bai ◽  
Hong-Xing Zhang ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Spectroscopic Properties ◽  
Theoretical Studies

Theoretical studies on the geometrical and electronic structures of N-methyle-3,4-fulleropyrrolidine

2008 ◽  
Vol 862 (1-3) ◽  
pp. 98-104 ◽  
Author(s):  
CaiRong Zhang ◽  
WanZhen Liang ◽  
HongShan Chen ◽  
YuHong Chen ◽  
ZhiQiang Wei ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Theoretical Studies

scholarly journals Theoretical Studies on the Geometries and Electronic Structures of the (111) Surfaces of Transition-Metal Carbides

2003 ◽  
Vol 19 (01) ◽  
pp. 40-45
Author(s):  
Zhang Yong-Fan ◽  
◽  
Li Jun-Qian ◽  
Ding Kai-Ning ◽  
Chen Wen-Kai ◽  
...  
Keyword(s):  
Transition Metal ◽  
Electronic Structures ◽  
Theoretical Studies ◽  
Metal Carbides ◽  
Transition Metal Carbides
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