Hydrogen-Bond Networks in Water Clusters (H2O)20: An Exhaustive Quantum-Chemical Analysis

ChemPhysChem ◽  
2010 ◽  
Vol 11 (2) ◽  
pp. 384-388 ◽  
Author(s):  
Andrei M. Tokmachev ◽  
Andrei L. Tchougréeff ◽  
Richard Dronskowski
Keyword(s):  
Hydrogen Bond ◽  
Chemical Analysis ◽  
Quantum Chemical ◽  
Water Clusters ◽  
Quantum Chemical Analysis ◽  
Hydrogen Bond Networks

scholarly journals CHEMISORPTION OF ENROFLOXACIN ON RUTILE-TIO2 (110) SURFACE: A THEORETICAL INVESTIGATION

2019 ◽  
Vol 57 (4) ◽  
pp. 449
Author(s):  
Trung Tien Nguyen ◽  
Tri Ngoc Nguyen ◽  
Dai Quoc Ho
Keyword(s):  
Hydrogen Bond ◽  
Chemical Analysis ◽  
Dft Calculations ◽  
Quantum Chemical ◽  
Adsorption Process ◽  
Stable Configuration ◽  
Quantum Chemical Analysis ◽  
Rutile Tio2 ◽  
The Stability

We investigated the adsorption of enrofloxacin (ENR) antibiotic on rutile-TiO2 (r-TiO2­) (110) surface using DFT calculations. Stable configurations of the adsorption of ENR on r-TiO2 (110) were observed. The origin and role of interactions in stablizing the configurations are thoroughly analyzed using NBO and AIM analyses. Obtained results indicate that the adsorption process is characterized as a strong chemisorption with an associated energy of ca. -35.1 kcal.mol-1 for the most stable configuration. Quantum chemical analysis shows that the stability of configurations is mainly determined by >C=O∙∙∙Ti5f electrostatic interaction along with supplement of H∙∙∙Ob hydrogen bond.

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