scholarly journals Quantum Chemical Study of the Ground and Excited State Electronic Structures of Carbazole Oligomers with and without Triarylborane Substitutes

2012 ◽  
Vol 116 (23) ◽  
pp. 12434-12442 ◽  
Author(s):  
Shushu Zhang ◽  
Zexing Qu ◽  
Peng Tao ◽  
Bernard Brooks ◽  
Yihan Shao ◽  
...  
Keyword(s):  
Excited State ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

QUANTUM CHEMICAL STUDY OF POLYAROMATIC HYDROCARBONS IN HIGH MULTIPLICITY STATES

2007 ◽  
Vol 21 (26) ◽  
pp. 4507-4515 ◽  
Author(s):  
VOLODYMYR D. KHAVRYUCHENKO ◽  
YURIJ A. TARASENKO ◽  
VOLODYMYR V. STRELKO ◽  
OLEKSIY V. KHAVRYUCHENKO ◽  
VLADYSLAV V. LISNYAK
Keyword(s):  
Ab Initio ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Polyaromatic Hydrocarbons ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
High Multiplicity ◽  
Ab Initio Methods ◽  
Energetic Stability

A study of polyaromatic hydrocarbons by semiempirical PM3 and ab initio methods in MINI and STO 6G-31 bases has been performed for compounds with different numbers of rings. The optimized space and electronic structures have been derived. The multiplicity states effect on the energetic stability of the polyaromatic hydrocarbons is examined. It is shown that the high multiplicity states become more energetically preferable with the growth of the PAH size.

scholarly journals Quantum Chemical Study on Molecular and Electronic Structures of Methyl and Methoxyl Substituted Cu(II) and Ni(II) Benzoic Acid Hydrazides Ions

2010 ◽  
Vol 7 (2) ◽  
pp. 517-525
Author(s):  
I. O. Adeoye ◽  
O. A. Odunola ◽  
M. A. Oladipo ◽  
B. Semire
Keyword(s):  
Hydrogen Bonds ◽  
Benzoic Acid ◽  
Band Gap ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Complex Ions ◽  
Empirical Level ◽  
Semi Empirical

The electronic structures of model methyl and methoxyl substituted benzoic acid hydrazides of Ni(II) and Cu(II) complexes have been studied both at semi empirical level (PM3). Theortho-methoxyl is relatively stable which may be due to the formation of hydrogen bonds between methoxyl oxygen and hydrogen on hydrazide (CH30---HNNH; 1.817Å for Cu(II) and 1.806∼1.839∼ for Ni(II)). The change in torsion in the complexes affectπ-electrons delocalization (complexes containingπ-electrons system) and consequently affect the band gap which is a measure of electronic properties that control the reactivity of the complexes. The curves fororthoandparamethoxyl substituted Cu(II) complexes intercept at 50°and 135°-144°, this could suggest that both complex ions can co-exist and react in very similar ways in solution under certain conditions.

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