Abstract
The ONIOM(B3LYP/6-31G(d,p):PM3) procedure was used for optimization of terrylene molecule embedded into a naphthalene crystal, which crystallographic lattice was described by the PM3 method. Experimentally observed appearance of the new (absent for isolated molecule) vibronic line in fluorescence excitation spectrum of terrylene in the crystal was attributed to lowering of the molecule symmetry from D2h to Ci. Further refinement of the molecule coordinates was proposed in order to achieve the experimentally observed intensity distribution in the fluorescence excitation spectrum.
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.
