Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences


Rate Our Products and Services


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty


Administrative Links

NIST home page

MML home page

Chemical and Biochemical Reference Data Division

MML home page

Chemical and Biochemical Reference Data Division

  NIST Logo Home
©NIST, 2013
Accessibility information
Author(s):   Osamura, Y.; Petrie, S.
Title:   NCCN and NCCCCN formation in Titan's atmosphere: 1. Competing reactions of precursor HCCN (3A'') with H (2S) and CH3 (2A')
Journal:   J. Phys. Chem. A
Volume:   108
Page(s):   3615 - 3622
Year:   2004
Reference type:   Journal article
Squib:   2004OSA/PET3615-3622

Reaction:   ·CH3 + ·HCC≡NCH3CN +
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   PES of the reaction was studied at the CCSD(T)/aug-cc-pVTZ//B3-LYP/6-311G** level of theory. The reaction was found to be barrierless. Rate constant was not calculated but the value of 3x10-11 cm3 molecule-1 s-1 was suggested on the basis of the absence of a reaction barrier.

View full bibliographic record.