Trimerization

Colourless needles, m.p. 199 C, sublimes easily. Solutions exhibit blue fluorescence. Occurs in coal tar but may also be obtained from the spontaneous trimerization of ben-zyne. 

For methanol clusters [36], it was found that the dimer is linear, while clusters of 3 and 4 molecules exist as monocyclic ring structures. There also is evidence that there are two cyclic ring trimer confomiers in the molecular beam. 

Viant M R, Cruzan J D, Luoas D D, Brown M G, Liu Kand Saykaiiy R J 1997 Pseudorotation in water trimer isotopomers using terahertz iaser speotrosoopy J. Phys. Chem. 101 9032-41... 

Edington M D, Riter R E and Beck W F 1995 Evidence for coherent energy transfer in allophycocyanin trimers J. Phys. Chem. 99 15 699-704... 

Riter R E, Edington M D and Beck W F 1997 Isolated-chromophore and exciton-state photophysics in C-phycocyanin trimers J. Phys. Chem. B 101 2366-71... 

Higgins J, Ernst W E, Caiiegari C, Reho J, Lehmann K K, Scoies G and Gutowski M 1996 Spin poiarized aikaii ciusters observation of quartet states of the sodium trimer Phys. Rev. Lett. 77 4532... 

Pugliano N and Saykally R J 1992 Measurement of quantum tunnelling between ohiral isomers of the oyolio water trimer Science 257 1936-40... 

The issue of water in reverse micellar cores is important because water swollen reverse micelles (reverse microemulsions) provide means for carrying almost any water-soluble component into a predominantly oil-continuous solution (see discussions of microemulsions and micellar catalysis below). In tire absence of water it appears tliat premicellar aggregates (pairs, trimers etc.) are commonly found in surfactant-in-oil solutions [47]. Critical micelle concentrations do exist (witli some exceptions). 

The full quantum mechanical study of nuclear dynamics in molecules has received considerable attention in recent years. An important example of such developments is the work carried out on the prototypical systems H3 [1-5] and its isotopic variant HD2 [5-8], Li3 [9-12], Na3 [13,14], and HO2 [15-18], In particular, for the alkali metal trimers, the possibility of a conical intersection between the two lowest doublet potential energy surfaces introduces a complication that makes their theoretical study fairly challenging. Thus, alkali metal trimers have recently emerged as ideal systems to study molecular vibronic dynamics, especially the so-called geometric phase (GP) effect [13,19,20] (often referred to as the molecular Aharonov-Bohm effect [19] or Berry s phase effect [21]) for further discussion on this topic see [22-25], and references cited therein. The same features also turn out to be present in the case of HO2, and their exact treatment assumes even further complexity [18],... 

As discussed in preceding sections, FI and have nuclear spin 5, which may have drastic consequences on the vibrational spectra of the corresponding trimeric species. In fact, the nuclear spin functions can only have A, (quartet state) and E (doublet) symmetries. Since the total wave function must be antisymmetric, Ai rovibronic states are therefore not allowed. Thus, for 7 = 0, only resonance states of A2 and E symmetries exist, with calculated states of Ai symmetry being purely mathematical states. Similarly, only -symmetric pseudobound states are allowed for 7 = 0. Indeed, even when vibronic coupling is taken into account, only A and E vibronic states have physical significance. Table XVII-XIX summarize the symmetry properties of the wave functions for H3 and its isotopomers. 

Despite all the shortcomings listed above, full particle classical MD can be considered mature [84]. Even when all shortcomings will be overcome, we can now clearly delineate the limits for application. These are mainly in the size of the system and the length of the possible simulation. With the rapidly growing cheap computer memory shear size by itself is hardly a limitation several tens of thousands of particles can be handled routinely (for example, we report a simulation of a porin trimer protein embedded in a phospholipid membrane in aqueous environment with almost 70,000 particles [85] see also the contribution of K. Schulten in this symposium) and a million particles could be handled should that be desired. 

The three-body contribution may also be modelled using a term of the form i ( AB,tAc,J Bc) = i A,B,c exp(-Q AB)exp(-/i Ac)exp(-7 Bc) where K, a, j3 and 7 are constants describing the interaction between the atoms A, B and C. Such a functional form has been used in simulations of ion-water systems, where polarisation alone does not exactly model configurations when there are two water molecules close to an ion [Lybrand and Kollman 1985]. The three-body exchange repulsion term is thus only calculated for ion-water-water trimers when the species are close together. 

Butyne trimerizes in the presence of aluminum chloride to give hexamethyl Dewar-benzene (W. Schafer, 1967). Its irradiation leads not only to aromatization but also to hexa-methylprismane (D.M. Lemal, 1966). Highly substituted prlsmanes may also be obtained from the corresponding benzene derivatives by irradiation with 254 nm light. The rather stable prismane itself was synthesized via another hydrocarbon, namely benzvalene, a labile molecule (T. J. Katz, 1971, 1972). 

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