Ferrate(VI) Oxidation Mechanism of Substituted Anilines: A Density Functional Theory Investigation
نویسندگان
چکیده
منابع مشابه
Electronic Properties of Hydrogen Adsorption on the Silicon- Substituted C20 Fullerenes: A Density Functional Theory Calculations
The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...
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2 ACKNOWLEDGEMENTS I am very grateful to my advisor, Dr. Mark E. Noble for his valuable help and guidance, enormous patience, and moral support throughout my studies. I also thank Dr. for helping me with my research and providing me with their valuable expertise. I extend my thanks to my friends and colleagues, Dr. The structural variations and stabilities of RSNNSR systems were studied using t...
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ژورنال
عنوان ژورنال: ACS Omega
سال: 2021
ISSN: 2470-1343,2470-1343
DOI: 10.1021/acsomega.1c01134