Interaction Investigation

Table 7. Interaction matrix for the cationic polymerization (X = interactions expected 0 = interactions investigated theoretically)...

Table 2 Zeolite surface interactions investigated by dipolar NMR methods...

As it is well known, the Basis Set Superposition Error (BSSE) affects calculations involving hydrogen bonds [1] and, more generally, intermolecular interaction investigations [2,3], This issue of consistency, as first pointed out in 1968 [4], arises from the use of an incomplete basis set but it does not correspond to the basis set truncation error and it is due to the use of diffuse functions on neighbouring interacting particles, which leads to a non physical contribution to the interaction energy within the complex. 

M Hong, A Cassely, Y Mechref, MV Novothy. Sugar-lectin interactions investigated through affinity capillary electrophoresis. J Chromatogr B 752 207-216, 2001. 

Generally, equilibrium 1 is quickly established, and it is a standard common model in donor-acceptor interaction investigations. 

It should be pointed out that systems with M—H Si interactions investigated so far differ fundamentally from the M — H—C systems discussed in the previous section. In the former case, the main issue is whether Si H interactions are present or not, while in the latter case it is the M — H portion which is in question. 

We should consider only the effects of extended electronic clouds that could modify the point-dipole-lattice interactions investigated in Section I.B. We assume the isolated-molecule wave function to be valid, neglecting its perturbation by inclusion in the crystal lattice. For all our calculations we neglect the overlap of neighboring molecules wave functions, which is a valid approximation for low-lying excited states, but fails for states near the crystal-lowered ionization threshold for which CT states, or conduction states, appear and invalidate the use of isolated-molecule wave functions. 

Binder et al. [92,93] have reported on the formation of poly(etherketone) poly(isobutylene) networks formed by the respective endgroup-modified telechelics. The relevant interactions investigated relied on the 2,6-diamino-1,3,5-triazine/thymine and the much weaker cytosine/2,6-diamino-1,3,5-triazine-modified polymers (Fig. 18). In addition to the pure hydrogenbonding interaction, phase-separation energies resulting from the strongly microphase separating PEK- and PIB polymers were expected. The association behavior was followed in solution via NMR-association experiments. 

D. K. Smith, H. R. Treutlein. LIF receptor-gpl30 interaction investigated by homology modeling implications for LIF binding. Protein Sci. 1998, 7, 886-896. 

Baldus M (2006) Molecular interactions investigated by multi-dimensional solid-state NMR. Curr Opin Stmct Biol 16 618-623... 

Acetylacetone (AcAc) infrared spectra were calculated with Hyper-Chem software. Calculations were carried out by the use of semi-empirical methods PM3 and ZINDO/1 and ah initio method with 6-3IG basis set [16]. Results of calculation have been compared with instrumental measurement performed IR-Fourier spectrometer FSM-1201. Liquid adhesive components were preliminary stirred in ratio 1 1 and 1 2 for the purpose of interaction investigation. Stirring was carried out with magnetic mixer. Silver powder was preliminary crumbled up in agate mortar. Then acetylacetone was added. Obtained mixture was taken for sample after silver powder precipitation. 

Barbatti M, Paier J, Lischka H (2004) Photochemistry of ethylene a multireference configuration interaction investigation of the excited-state energy surfaces. J Chem Phys 121 11614... 

Regarding the first aspect, generally, the possible interactions investigated for a functional PO and an OLS involve the formation of effective hydrogen bonds between the OH groups... 

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