Quantum chemical study of the Cspiro-O bond dissociation in spiropyran molecules View Full Text


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Article Info

DATE

2013-08

AUTHORS

S. M. Aldoshin, K. V. Bozhenko, A. N. Utenyshev

ABSTRACT

To study the possibility of photochromic transformations in the crystals of bifunctional compounds, quantum chemical B3LYP/6-31G(d) calculations of the Cspiro-O bond dissociation energies were carried out with the Gaussian-03 program for two dissimilar neutral spiropyrans (Sp) and three cations of their salts in the singlet ground state. For Cspiro-O bond dissociation in the cations Sp+ and the neutral systems SpI consisting of Sp+ and I−, the energy barriers do not exceed 10 kcal mol−1, increasing when moving from the cations Sp+ to the neutral systems SpI. The changes in the HOMO and LUMO energies when going from the closed to open form of the cations Sp+ correlate with the energy barriers to the corresponding Cspiro-O bond dissociations. More... »

PAGES

1740-1743

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11172-013-0250-7

DOI

http://dx.doi.org/10.1007/s11172-013-0250-7

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1037560695


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