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Modelling of oxydibenzenesulfonyl hydrazide (OBSH) in gas-phase

Authors : Bahar Eren a and Yelda Yalcin Gurkan b*



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Abstract

Oxydibenzenesulfonyl hydrazide (OBSH), under some circumstances, can act as a foaming factor, and also as a crosslinking agent in the hardening reaction. Another use of OBSH is elastomer production under room pressure, such as natural rubber, styrene-butadiene rubber, or neoprene; and also in the solidifying reaction of thermoplastic production such as, acrylonitrile butadiene styrene plastics, polyethylene, polystyrene, or polyvinylchloride, and can also be used together with the combinations of resin and rubber. It has considerable advantages in wire and cable production due to its isolatable characteristics. The structural and physical features of OBSH were calculated using the quantum chemical calculations of Density Functional Theory (DFT). The analysis was carried out on the possible reaction path of OBSH molecule with OH radicals. Gauss View 5 and the Gaussian 09 programs were used for the calculation of optimized geometry and the geometric optimization for the determination of the lowest energy status. For the gas phase, activation energy for the estimated reaction paths was calculated and their most stable state from the thermodynamic perspective was determined. The aim of this study is to estimate the degradation mechanism of OBSH molecule in gas phase.

Keyword

OBSH, DFT, Gaussian 09, hydroxyl radical