And reaction coordinates

Abrash S, Repinec S and Hochstrasser R M 1990 The viscosity dependence and reaction coordinate for isomerization of c/s-stilbene J. Chem. Phys. 93 1041-53... 

Hypothetical (carbene)gold(i) structures of intermediates and reaction coordinates have been calculated (B3LYP/ 6-31G and LAN2DZ levels) for (H3P)Au+-catalyzed cyclization reactions of terminal enynes. The endocyclic skeletal rearrangement reactions were found to proceed exclusively via cyclopropylcarbene complexes.240... 

Swanson, B. 1.1976. Minimum energy coordinates. A relationship between molecular vibrations and reaction coordinates. J. Am. Chem. Soc. 98 3067-3071. 

The lack of accurate experimental and ab initio information about the reaction pathways at the time limited the Sumpter and Thompson [70] studies. Since then quantum chemistry calculations have better defined the energetics and reaction coordinates for the decomposition of DMNA. Politzer et al. [79] studied DMNA using DFT. They predicted the N-N bond energy to be 43.8 kcal/mol, in excellent agreement with the experimental value of 43.3 kcal/mol [80]. Harris and Lammertsma [81] computed the... 

Figure 9.4. Relationship between energy and reaction coordinate indicating photochromism of viologen in PVP matrix film.

Table 4. Activation barriers - Eg (kcal/mol) and reaction coordinate - RC (cm ) for the methane exchange reaction.

Examples of ground-state and photoinitiated ET and optical ET are illustrated schematically in Figure 2 in terms of energy profiles along a reaction coordinate [r]), according to the TSA, in which each process involves a pair of electronic states. The nature of the energy profiles and reaction coordinates will be discussed below. The cases displayed include ... 

Although these equations are expressions for the density of states as a function of both energy and reaction coordinate, the free energies are identical to those obtained from the standard one-dimensional multiple histogram equation. 

The in-1 vibrational frequencies, C0 (s), are obtained from normal-mode analyses at points along the reaction path via diagonalization of a projected force constant matrix that removes the translational, rotational, and reaction coordinate motions. The B coefficients are defined in terms of the normal mode coefficients, with those in the denominator of the last term determining the reaction path curvature, while those in the numerator are related to the non-adiabatic coupling of different vibrational states. A generalization to non-zero total angular momentum is available [59]. 

Auf der Heyde, T. P. E., and Biirgi, H.-B. Molecular geometry of d five-coordination. 3. Factor analysis, static deformations, and reaction coordinates. Inorg. Chem. 28, 3982-3989 (1989). 

Because of the complexity of many reaction surfaces it may sometimes be necessary to calculate reaction pathways for several starting geometries and reaction coordinates a number of alternative transition state structures may thus be located. 

Figure 3.16 More O Ferrall-Jencks diagram for the general acid catalysis of an acetal. The transition state position and reaction coordinate direction are those deduced for benzaldehyde alkyl acetals of acidic alcohols or phenols.

---