ScholarWorks@동국대학교

초록

A new potential energy surface for forming glycine in the gas phase, starting from association of aminoacetonitrile (NH2CH2CN) with OH followed by subsequent hydrolysis, was determined using CBS-QB3 calculation. The overall activation energy was 90 kJ mol(-1) or 0 without or with catalytic H2O, respectively. Alanine or serine was formed from 2-aminopropionitrile (CH3CH(NH2)CN) or 2-amino-3-hydrxypropionitrile (HOCH2CH(NH2)CN) instead of aminoacetonitrile with the overall activation energies of 89 or 49 kJ mol(-1), respectively. When an additional H2O was involved in each reaction as a catalyst, barrierless reaction pathways were obtained. These results suggest that it is possible for investigated reactions to occur in interstellar ices along the proposed pathways, taking kinetic aspects into account.

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