The electronic and vibrational properties of polyPCDA have been examined by means of ab initio calculations on oligomers performed as a function of the number of monomeric units and of the torsional angle s between them. The vertical excitation energies S0?S1 and the double and triple CC stretching frequencies of blue, red and bluish-green forms of the polyPCDA have been correlated to conformational structures with different torsional angles.
Structural properties of photochromic polyPCDA: A computational study / C. Gellini; M. Muniz-Miranda; P. R. Salvi; M. Alloisio; G. Dellepiane. - In: JOURNAL OF MOLECULAR STRUCTURE. - ISSN 0022-2860. - STAMPA. - 993:(2011), pp. 435-437. [10.1016/j.molstruc.2010.11.021]
Structural properties of photochromic polyPCDA: A computational study
GELLINI, CRISTINA;MUNIZ-MIRANDA, MAURIZIO;SALVI, PIER REMIGIO;
2011
Abstract
The electronic and vibrational properties of polyPCDA have been examined by means of ab initio calculations on oligomers performed as a function of the number of monomeric units and of the torsional angle s between them. The vertical excitation energies S0?S1 and the double and triple CC stretching frequencies of blue, red and bluish-green forms of the polyPCDA have been correlated to conformational structures with different torsional angles.
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