scholarly journals Perturbation of hydrogen bonds in the adenine . thymine base pair by Na+: A quantum chemical study.

1983 ◽  
Vol 80 (10) ◽  
pp. 2859-2860 ◽  
Author(s):  
P. Hobza ◽  
C. Sandorfy
Keyword(s):  
Hydrogen Bonds ◽  
Base Pair ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Adenine Thymine

WHY DNA ELECTRICAL PROPERTIES CHANGE ON MOLECULAR OXYGEN DOPING: A QUANTUM-CHEMICAL STUDY

2004 ◽  
Vol 18 (16) ◽  
pp. 785-790 ◽  
Author(s):  
E. B. STARIKOV
Keyword(s):  
Electrical Properties ◽  
Molecular Oxygen ◽  
Electrical Conduction ◽  
Base Pair ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Chemical Mechanisms ◽  
Physico Chemical ◽  
Insight Into

A detailed semiempirical quantum-chemical study is reported on homogeneous adenosine-thymidine and guanosine-cytidine base pair steps, both pure ones and their complexes with oxygen molecules. The results of this study help gain detailed insight into physico-chemical mechanisms of electrical conduction control in DNA molecules when doping them with molecular oxygen or related molecules.

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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