Year-end Sale % OFF 
Abstract
An iterative rotational band contour simulation strategy has been applied successfully to the analysis of partially resolved rovibronic bands in the laser-induced fluorescence (LIF) spectra of 4-pyrrolidinobenzonitrile (PYRBN) and its clusters with argon, and of the ethyl 4-pyrrolidinobenzoate (PYRBEE) 1 ∶ 1 complex with water. An internally consistent set of structural parameters has been obtained which, in conjunction with the predictions of molecular mechanics (MM2) and MNDO calculations, provides experimentally based structures for the host molecules as well as their individually resolved van der Waals complexes. A broad range of simulations associated with alternative ‘trial’ structures is used to quantify the precision of the structural parameters and to indicate the sensitivity of the strategy.
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.
