Electronic Structure and Conformation of

ELECTRONIC STRUCTURE (AND CONFORMATION) OF THE NEUTRAL POLYMERS IN SOLUTION 

Forced Rayleigh scattering [16] has been used to probe the dynamics of a conducting polymer, poly(3-octylthiophene), in solution. The optical labels which lead to the transient grating are the photoexcited states on the chains 

The spectroscopic studies in solution and after re-casting demonstrate the following  

1) The electronic structure of the P3ATs and PDalkoxyPV s is unchanged after dissolution and subsequent processing  

2) The solution-cast films have a well-defined electronic structure characteristic of relatively well-ordered material. 

---

D-A molecules relate to (i) the mechanism of the radiative and nonradiative charge recombination CT So, (ii) the electronic structure and conformation of the molecules in the fluorescent CT state and (iii) the role of the charge-transfer triplet states ( CT) in the intramolecular energy and electron transfer. 

The semi-empirical CNDO/2 method has been applied64 to an analysis of the electronic structure and conformation of disulphur decafluoride. The results, in good agreement with the available experimental data, enable the calculation of the electronic terms which determine the shape of the potential surface and a discussion of the electronic non-equivalence of the axial and equatorial fluorine atoms, the chemical bond strength, and the anomalous S—S bond length in the S2F10 molecule. 

The electronic structure and conformation of organic radicals can be measured. 

Using ab initio LCAO-MO calculations on alkyl formates as a basis, the electronic structures and conformations of polysaccharide esters have been interpreted. Acetate units were calculated to be 30° to the eclipsed position due to non-bonded interactions. ... 

Kobayashi, X, and Utsunomiya, C., Electronic structures and conformations of N-benzylidenea-milines. II. Photoelectron spectral study, Bull Chem. Soc. Jpn., 53, 2002, 1980. 

Kohata, K., T. Fukuyama, and K. Kuchitsu. 1979. Molecular Structure and Conformation of 1,2-Dimethylhydrazine Studied by Gas Electron Diffraction. Chem. Lett. 257-260. 

Mandelkow EM, Mandelkow E. (1980) Subunit structure and conformations of tubulin protofilaments, in Electron Microscopy at Molecular Dimensions, State of the Art and Strategies for the Future (Baumeister W, Vogell W, eds.), Springer-Verlag, Berlin, Germany, 1980, pp. 117-125. 

O.V. Shishkin, Molecular, electronic structure and conformational flexibility of the 1, 6-dihydropyrimidine, 4, 5-dihydrofuro[2, 3-d]pyrimidine and their oxo, imino and methylene derivatives. J. Mol. Struct. 385, 55-63 (1996)... 

The electronic properties of haemoproteins have been measured and discussed in recent years by workers whose primary interests cover a wide range of scientific disciplines, from theoretical physics to medicine and biology. In fact there can be few other fields in which so many disciplines have pooled their resources, both experimental and theoretical. In spite of the prodigious development of other physical methods electronic absorption spectroscopy remains the most widely-used tool in the study of these proteins. A proper understanding of their spectra is clearly of the greatest importance in the investigation of the molecular electronic structure of the haem chromophore, and of the effects of the structure and conformation of the polypeptide chain on the properties of the prosthetic groups derived from it. 

Q Shen, H Kolbjoem. Molecular Structures and Conformations of Phenylglyoxal and 1-Phenyl-1,2-propanedione As Determined by Gas-Phase Electron Diffraction. J Phys Chem. 97 985-988,1993. 

Using a novel NMR shift reagent, for example cobalt(III)meso-tetraphenyl porphyrin (CoTPP), the conformation of (3) is found to be a mixture of many conformations. Theoretical and experimental results revealed ring current shift for (3) <90MRC343>. Electronic structure and conformational properties of the amide linkage were studied in lactams based on MNDO calculations and photoelectron spectroscopy <85Mi 9l8-oi>. 

---