Abstract
The complex potential energy surface for the reaction of singlet methylene (1CH2) with nitrous oxide (N2O) has been investigated in detail using B3LYP/6-31G(d,p) and single-point QCISD(T)/6-311G(d,p) methods. The association of 1CH2 with N2O was found to be a barrierless process forming an energy-rich adduct CH2NNO (a1). Our calculations show that the products P1(N2+H2CO) and P13(NO+HCN+H) are the major products for the title reaction. The other products, including CO and H2, are minor products. The product P1(N2+H2CO) can be obtained through R→a1→a2→b→ P1(N2+H2CO) (r1), whereas the product P13(NO+HCN+H) can be obtained through two competitive channels R→a1→P4(HNO+HCN)→P13(NO+HCN+H) (r8) and R→a1→a2 →P5(NO+H2CN)→P13(NO+HCN+H) (r12). At high temperatures, the direct abstraction channel leading to product N2+H2CO may become feasible. Our work can assist experiments to identify the products of the 1CH2+N2O reaction.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
