Molecular modeling of dissociative and non-dissociative chemisorption of nitrosamine on close-ended and open-ended pristine and Stone-Wales defective (5,5) armchair single-walled carbon nanotubes.

Journal of Molecular Modeling
Vithaya Ruangpornvisuti

Abstract

The nitrosamine adsorbed on close-ended and open-ended pristine and Stone-Wales defective (5,5) armchair single-walled carbon nanotubes (SWCNTs) was studied using the B3LYP/6-31G(d) method. Structure optimization of all possible adsorption configurations based on the combination of two nitrosamine (amino- and imino-) isomers and four types of nanotubes was carried out. The most stable configuration for the nitrosamine adsorbed on the (5,5) armchair SWCNTs was found to be dissociative chemisorption. The adsorption energies of the most stable structures of the adsorption complexes of close-ended and open-ended pristine SWCNTs with the imino isomer of nitrosamine were -127.15 and -137.14 kcal mol(-1), respectively.

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Jul 24, 2008·Journal of Molecular Modeling·Anawat PinisakulVithaya Ruangpornvisuti

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Citations

Jun 19, 2010·Journal of Molecular Modeling·Zabiollah Bolboli NojiniSepideh Samiee
Oct 8, 2011·Journal of Molecular Modeling·Javad BeheshtianAli Ahmadi
Aug 13, 2011·Journal of Molecular Modeling·Ali AhmadiMohammad Kamfiroozi
Oct 23, 2012·Journal of Molecular Graphics & Modelling·M Leonor ContrerasRoberto Rozas
Jun 9, 2012·Journal of Molecular Modeling·Javad BeheshtianZargham Bagheri
Apr 28, 2011·Journal of Molecular Modeling·Chanukorn TabtimsaiVithaya Ruangpornvisuti
Apr 4, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Leonor ContrerasRoberto Rozas

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