Modeling chemical growth processes in Titan’s atmosphere: 1. Theoretical rates for reactions between benzene and the ethynyl (C2H) and cyano (CN) radicals at low temperature and pressure

Details Modeling chemical growth processes in Titan’s atmosphere: 1. Theoretical rates for reactions between benzene and the ethynyl (C2H) and cyano (CN) radicals at low temperature and pressure Modeling chemical growth processes in Titan’s atmosphere: 1. Theoretical rates for reactions between benzene and the ethynyl (C2H) and cyano (CN) radicals at low temperature and pressure

Dec 2006

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2006cp....331...67w&link_type=abstract

Chemical Physics, Volume 331, Issue 1, p. 67-76.

Physics

Chemical Physics

6

Scientific paper

Density functional theory calculations at the B3LYP/6-31+G∗∗ level were employed to characterize the critical points for adducts, isomers, products, and intervening transition states for the reactions between benzene and the ethynyl (C2H) or cyano (CN) radicals. Both addition reactions were found to have no barriers in their entrance channels, making them efficient at the low temperature and pressure conditions that prevail in the haze-forming region of Titan’s atmosphere as well as in the dense interstellar medium (ISM). The dominant products are ethynylbenzene (C6H5C2H) and cyanobenzene (C6H5CN). Hydrogen abstraction reactions were also characterized but found to be non-competitive. Trajectory calculations based on potentials fit to about 600 points calculated at the ROMP2/6-31+G∗∗ level for each interaction surface were used to determine reaction rates. The rates incorporated any necessary corrections for back reactions as ascertained from a multiwell treatment used to determine outcome distributions over the range of temperatures and pressures pertinent to Titan and the ISM and are in good agreement with the limited available experimental data.

Affiliated with

Also associated with

No associations

Rating

Modeling chemical growth processes in Titan’s atmosphere: 1. Theoretical rates for reactions between benzene and the ethynyl (C2H) and cyano (CN) radicals at low temperature and pressure does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Modeling chemical growth processes in Titan’s atmosphere: 1. Theoretical rates for reactions between benzene and the ethynyl (C2H) and cyano (CN) radicals at low temperature and pressure, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Modeling chemical growth processes in Titan’s atmosphere: 1. Theoretical rates for reactions between benzene and the ethynyl (C2H) and cyano (CN) radicals at low temperature and pressure will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1244798