Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer
نویسندگان
چکیده
The isomerization of the double bond plays an important role in braking and de-braking light-controlled molecular brake. Therefore, pentiptycene-type (Pp-type) brake system ((E)- (Z)-4ʹ-pentiptycyl vinyl-[1,1ʹ-biphenyl]-4-carbonitrile) containing C = was theoretically studied. Combining 6-31G(d) basis set, ωB97XD functional with dispersion correction applied to implement (E)-configuration (Z)-configuration initial optimization. Next, using 6-311G(d,p) relaxed potential energy surface scans rotation angle were operated, then optimization calculations transition states at extremum high points. Analyzing stagnation points rotational on profiles, mechanism basic parameters obtained. Then, DFT computations ground TD-DFT vertical excitation put into practice accuracy def-TZVP set for two configurations, natural orbital (NTO) analyses combining energies absorption spectra, electronic characteristics electron transfer properties Afterwards, order investigate photoinduced reaction, scanned surface, intermediates reaction searched analyzed; thus, proposed.
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ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2021
ISSN: ['0948-5023', '1610-2940']
DOI: https://doi.org/10.1007/s00894-021-04900-3