Quantum chemical study of molecular ion complexes with hydrogen bonds (Review)

1993 ◽  
Vol 33 (6) ◽  
pp. 899-924 ◽  
Author(s):  
A. A. Voityuk ◽  
A. A. Bliznyuk
Keyword(s):  
Hydrogen Bonds ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Molecular Ion

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.

Hydrogen bonds formed upon encapsulation of doxorubicin into amphiphilic N-vinylpyrrolidone copolymer: a quantum chemical study

2021 ◽  
Vol 70 (7) ◽  
pp. 1269-1274
Author(s):  
V. M. Ignat’ev ◽  
N. S. Emel’yanova ◽  
S. V. Kurmaz ◽  
N. V. Fadeeva
Keyword(s):  
Hydrogen Bonds ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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