Semi-empirical quantum chemical study of the formation of dimers of free base porphyrin, Mn-porphyrin and oxo–Mn-porphyrin

1999 ◽  
Vol 464 (1-3) ◽  
pp. 289-296 ◽  
Author(s):  
Kelson Mota T. Oliveira ◽  
Milan Trsic
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Free Base ◽  
Semi Empirical

scholarly journals Photodimerization occurring in polymers having aromatic side groups: semi-empirical quantum chemical study.

1994 ◽  
Vol 7 (1) ◽  
pp. 99-102 ◽  
Author(s):  
Takayuki NAKAHIRA ◽  
Takahiro GOTO ◽  
Kazuhiro DEGUCHI ◽  
Shin-ichi WATANABE ◽  
Kouichi YOKOTA ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Semi Empirical

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.

Vibrational and Quantum Chemical Study of Triphenylantimony (V)Benzilate SbPh3 [O2CC (OH) Ph2]2

2015 ◽  
Vol 1 (1) ◽  
Author(s):  
Tanveer Hasan ◽  
P. K. Singh ◽  
Shamoon Siddiqui
Keyword(s):  
Molecular Orbital ◽  
Quantum Chemical ◽  
Matrix Method ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Normal Coordinate Analysis ◽  
Normal Coordinate ◽  
Semi Empirical

A complete normal coordinate analysis was performed by two methods: a classical Wilson G-F matrix method and the Semi-empirical molecular orbital PM6 method, for a five coordinate Triphenylantimony (V) Benzilate SbPh3 [O2CC (OH) Ph2]2, known to be an in vitro antitumour molecule

Semi-empirical quantum chemical study of the mechanism of [2H]-chromene photoconversion

2001 ◽  
Vol 548 (1-3) ◽  
pp. 123-132
Author(s):  
I.I. Chuev ◽  
S.M. Aldoshin ◽  
A. Samat ◽  
F. Maurel ◽  
J. Aubard
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Semi Empirical
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