Photochemical behavior of antibiotics impacted by complexation effects of concomitant metals: a case for ciprofloxacin and Cu(ii)

2015 ◽  
Vol 17 (7) ◽  
pp. 1220-1227 ◽  
Author(s):  
Xiaoxuan Wei ◽  
Jingwen Chen ◽  
Qing Xie ◽  
Siyu Zhang ◽  
Yingjie Li ◽  
...  
Keyword(s):  
Charge Distribution ◽  
Light Absorption ◽  
Atomic Charge ◽  
Molecular Orbitals ◽  
Photochemical Behavior ◽  
Complexation Effects

Cu(ii) complexation altered the light absorption, direct photolytic pathways, 1O2 photo-generation ability, and the reactivity of H2CIP+ towards 1O2 by changing its molecular orbitals and atomic charge distribution.

Atomic Charge Distribution in Diamondlike Amorphous Carbon

1991 ◽  
Vol 30 (Part 2, No. 7A) ◽  
pp. L1149-L1151 ◽  
Author(s):  
Sándor Kugler ◽  
Gábor Náray-szabó
Keyword(s):  
Charge Distribution ◽  
Amorphous Carbon ◽  
Atomic Charge

scholarly journals Prediction of Reaction Intermediate(s) of Pentachlorophenol Degradation: An Application of Atomic Charge Distribution Calculations

2011 ◽  
Vol 32 (10) ◽  
pp. 3549-3550 ◽  
Author(s):  
Byung-Dae Lee ◽  
Min-Joo Lee ◽  
Shun-Hwa Lee ◽  
Chul-Hee Lee ◽  
Yeoung-Chan Kim
Keyword(s):  
Charge Distribution ◽  
Atomic Charge ◽  
Reaction Intermediate

Electronic, Vibrational, and Structural Study of Polysaccharide Agar-Agar Biopolymer

2021 ◽  
Vol 33 ◽  
pp. 35-46
Author(s):  
Ankita Pandey ◽  
Abhishek Kumar Gupta ◽  
Shivani Gupta ◽  
Sarvesh Kumar Gupta ◽  
Rajesh Kumar Yadav
Keyword(s):  
Charge Distribution ◽  
Molecular Orbital ◽  
Structural Study ◽  
Density Functional ◽  
Vibrational Analysis ◽  
Chemical Properties ◽  
Atomic Charge ◽  
Dft Method ◽  
Basis Set ◽  
Mulliken Charge

Polysaccharide biopolymer Agar-Agar extracted from red algae is a natural and biodegradable polymer. It is a combination of agarose (a neutral and linear polymer, with repeated units of agarobiose) and a heterogeneous mixture of agaropectin (a charged sulfated polymer). In this study, a comparative study of structural vibrational and electrochemical properties of agar-agar biopolymer with two different methods HF (Hartree-Fock) and DFT (Density Functional Theory) using a basis set 631+G (d, p) is performed. The comparative structural study of agar-agar biopolymer by HF and DFT method has been carried out to calculate the stability of the molecule. The thermionic properties and Mulliken charge distribution are analysed to deliver a quantitative study of partial atomic charge distribution. The overall vibrational analysis of primal modes of the biopolymer has been studied using FTIR analysis. Based on highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) composition and energies, various chemical parameters of the biopolymer have been evaluated. The Physico-chemical properties of this polysaccharide show a strong correlation with its optimized structure. Agar-agar has its application in the electrochemical, biotechnological, and pharmaceutical fields, as a stabilizer and gelling material.

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