A Crossed Molecular Beam, Low-temperature Kinetics, and Theoretical Investigation of the Reaction of the Cyano Radical (CN) with 1,3-butadiene (C4H6). A Route to Complex Nitrogen-bearing Molecules in Low-temperature Extraterrestrial Environments

Details A Crossed Molecular Beam, Low-temperature Kinetics, and Theoretical Investigation of the Reaction of the Cyano Radical (CN) with 1,3-butadiene (C4H6). A Route to Complex Nitrogen-bearing Molecules in Low-temperature Extraterrestrial Environments A Crossed Molecular Beam, Low-temperature Kinetics, and Theoretical Investigation of the Reaction of the Cyano Radical (CN) with 1,3-butadiene (C4H6). A Route to Complex Nitrogen-bearing Molecules in Low-temperature Extraterrestrial Environments

Nov 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011apj...742...26m&link_type=abstract

The Astrophysical Journal, Volume 742, Issue 1, article id. 26 (2011).

Astronomy and Astrophysics

Astronomy

Astrochemistry, Methods: Laboratory, Molecular Processes

Scientific paper

We present a joint crossed molecular beam and kinetics investigation combined with electronic structure and statistical calculations on the reaction of the ground-state cyano radical, CN(X 2Σ+), with the 1,3-butadiene molecule, H2CCHCHCH2(X 1 A g), and its partially deuterated counterparts, H2CCDCDCH2(X 1 A g) and D2CCHCHCD2(X 1 A g). The crossed beam studies indicate that the reaction proceeds via a long-lived C5H6N complex, yielding C5H5N isomer(s) plus atomic hydrogen under single collision conditions as the nascent product(s). Experiments with the partially deuterated 1,3-butadienes indicate that the atomic hydrogen loss originates from one of the terminal carbon atoms of 1,3-butadiene. A combination of the experimental data with electronic structure calculations suggests that the thermodynamically less favorable 1-cyano-1,3-butadiene isomer represents the dominant reaction product; possible minor contributions of less than a few percent from the aromatic pyridine molecule might be feasible. Low-temperature kinetics studies demonstrate that the overall reaction is very fast from room temperature down to 23 K with rate coefficients close to the gas kinetic limit. This finding, combined with theoretical calculations, indicates that the reaction proceeds on an entrance barrier-less potential energy surface (PES). This combined experimental and theoretical approach represents an important step toward a systematic understanding of the formation of complex, nitrogen-bearing molecules—here on the C5H6N PES—in low-temperature extraterrestrial environments. These results are compared to the reaction dynamics of D1-ethynyl radicals (C2D; X 2Σ+) with 1,3-butadiene accessing the isoelectronic C6H7 surface as tackled earlier in our laboratories.

Affiliated with

Also associated with

No associations

Rating

A Crossed Molecular Beam, Low-temperature Kinetics, and Theoretical Investigation of the Reaction of the Cyano Radical (CN) with 1,3-butadiene (C4H6). A Route to Complex Nitrogen-bearing Molecules in Low-temperature Extraterrestrial Environments 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 A Crossed Molecular Beam, Low-temperature Kinetics, and Theoretical Investigation of the Reaction of the Cyano Radical (CN) with 1,3-butadiene (C4H6). A Route to Complex Nitrogen-bearing Molecules in Low-temperature Extraterrestrial Environments, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A Crossed Molecular Beam, Low-temperature Kinetics, and Theoretical Investigation of the Reaction of the Cyano Radical (CN) with 1,3-butadiene (C4H6). A Route to Complex Nitrogen-bearing Molecules in Low-temperature Extraterrestrial Environments will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-980511