Abstract
The density functional computations of MMP areperformed at B3LYP/6-31G (d,p) level to derive equilibriumgeometry, vibrational wavenumbers and intensities, and firsthyperpolarizability. Large NLO efficiency predicted for the firsttime in this new class of compounds has been confirmed by powderefficiency experiments. DFT calculation reveals that endocyclicangle at the junction of the propenoate group and the phenyl ringis decreased from 120° by 2.5°, whereas twoneighbouring angles around the ring are increased by 2.1°and 1.2° respectively, associated with intramolecularcharge transfer interaction. The vibrational spectra confirm thecharge transfer interaction between -COOCH3 group and phenylring through the ethylenic bridge with simultaneous infrared andRaman activation of C7=C18 stretching and ring modes 8and 19. The large intensity differences observed between 8aand 8b modes in both IR and Raman spectrum due to the algebraicdifference of the electronic effects of the substitutents havebeen discussed. The charge transfer interaction between -COOCH3group and phenyl ring through the ethylenic bridge resulting inπ-electron cloud movement from donor to acceptor can make themolecule highly polarized and must be responsible for the NLOactivity of MMP.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.