Name
Abstract | ||
|---|---|---|
A new type of reaction pathway which involves a nontotally symmetric trifurcation was found and investigated for a typical S(N)2-type reaction, NC-+CH3X NCCH3+X- (X=F, Cl). A nontotally symmetric valley-ridge inflection (VRI) point was located along the C-3v reaction path. For X=F, the minimum energy path (MEP) starting from the transition state (TS) leads to a second-order saddle point with C-3v symmetry, which connects three product minima of C-s symmetry. For X=Cl, four product minima have been observed, of which three belong to C-s symmetry and one to C-3v symmetry. The branching path from the VRI point to the lower symmetry minima was determined by a linear interpolation technique. The branching mechanism is discussed based on the reaction path curvature and net atomic charges, and the possibility of a nonotally symmetric n-furcation is discussed. (c) 2015 Wiley Periodicals, Inc. |
Year | DOI | Venue |
|---|---|---|
2016 | 10.1002/jcc.24241 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
Bifurcation, valley-ridge inflection, minimum energy path, n-furcation, projected Hessian matrices | SN2 reaction,Curvature,Saddle point,Computational chemistry,Maxima and minima,Linear interpolation,Mathematics,Branching (version control),Bifurcation | Journal |
Volume | Issue | ISSN |
37 | 5 | 0192-8651 |
Citations | PageRank | References |
0 | 0.34 | 0 |
Authors | ||
6 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Yu Harabuchi | 1 | 1 | 1.41 |
| Yuriko Ono | 2 | 1 | 0.73 |
| Satoshi Maeda | 3 | 7 | 3.08 |
| Tetsuya Taketsugu | 4 | 6 | 4.74 |
| Kristopher Keipert | 5 | 2 | 1.06 |
| Mark S. Gordon | 6 | 283 | 25.73 |