Abstract
The single crystal X-ray diffraction structures of 8-[4-(acetoxymethyl)]phenyl-2,6-diethyl-4,4-difluoro-1,3,5,7-tetramethyl-3a,4a-diaza-4-bora- s-indacene (PAr1Ac, 4) and 8-[4-(3-acetoxypropyl)]phenyl-2,6-diethyl-4,4-difluoro-1,3,5,7-tetramethyl-3a,4a-diaza-4-bora- s-indacene (PAr3Ac, 5) are reported. Although, these two compounds are quite similar, their solid structures are quite unlike, showing remarkable differences in the crystal system, number of molecules in the asymmetric unit, molecular conformation, and supramolecular packing motif. The structures obtained from the X-ray diffraction analysis have been used as starting geometries for quantum chemical calculations (overall energy, HOMO and LUMO, dipole moment, and molecular electrostatic potential). Overall, these results are starting points to understand the photophysical and chemical properties of the so-called ‘pyrromethene’ dyes.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
