Abstract
Vibrational analyses of 1,3-dibenzoyl-4,5-dihydro-1H-imidazole-2-thione and 1,3-dibenzoyl tetrahydropyrimidine-2(1H)-thione were carried out using normal coordinate analysis. FT-IR spectra were recorded in the region 4000–400cm−1. The harmonic vibrational frequencies, molecular geometry and atomic charges have been computed, and NBO analysis has been carried out with the help of B3LYP density functional theory (DFT). The computed geometrical bond lengths and bond angles agree well with the crystallographic data. Atomic charges based on Mulliken population analysis, natural population analysis, Hirshfeld-I analysis and CHelpG analysis were calculated using the basis sets of 6-31G∗ and 6-31G∗∗. Stabilities of the two molecules were analyzed by means of natural bond orbital (NBO) analysis and delocalized π–π∗ interactions.
Published Version
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 callMore From: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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.
