American Chemical Society
Browse

Kinetic Study and Rate Coefficient Calculations of the Reaction of 1‑Hydroxyethyl Radical with Nitric Oxide

Version 2 2019-08-22, 19:17
Version 1 2019-08-22, 19:15
Posted on 2019-08-22 - 19:17
The kinetic study of the reaction of 1-hydroxyethyl radicals (CH3CHOH) with nitric oxide (NO) was performed over the temperature range of 200–1100 K and the pressure range of 1.0 × 10–5 to 10.0 bar. The geometries of all of the stationary points were optimized at the B3LYP/6–311++G­(df,pd) level of theory, and the energetics were refined at the CCSD­(T)/cc-pVTZ level of theory. Eight reaction pathways were explored, and they all consisted of a common first step involving the formation of a deep potential well. Three favorable pathways were confirmed, and they were the channels producing the adducts CH3CO­(NHOH) and CH3NOHCHO and the products H2O and CH3CNO. The Rice–Ramsperger–Kassel −Marcus-canonical variational transition state theory method with Eckart tunneling correction was used to calculate the rate coefficients of the system. The predicted total rate coefficients agree well with the available literature data and show negative temperature dependence and positive pressure dependence. The reaction producing the adduct CH3CHOHNO in the entrance channel is dominant at 1.0 bar, and its branching ratio is almost 100% at a temperature less than 670 K. At 3.0 Torr, it is only dominant at a temperature less than 600 K.

CITE THIS COLLECTION

DataCite
3 Biotech
3D Printing in Medicine
3D Research
3D-Printed Materials and Systems
4OR
AAPG Bulletin
AAPS Open
AAPS PharmSciTech
Abhandlungen aus dem Mathematischen Seminar der Universität Hamburg
ABI Technik (German)
Academic Medicine
Academic Pediatrics
Academic Psychiatry
Academic Questions
Academy of Management Discoveries
Academy of Management Journal
Academy of Management Learning and Education
Academy of Management Perspectives
Academy of Management Proceedings
Academy of Management Review
or
Select your citation style and then place your mouse over the citation text to select it.

SHARE

email
need help?