Abstract
The investigation of possible low-lying conformational structures of a bio-relevant molecule named (E)-3-(2-(4-methoxyphenyl)hydrazineylidene)chromane-2, 4-dione in gas phase has been performed with respect to possible dihedral angle. While searching for the possible numbers of conformers of the target molecule, DFT/B3LYP/6-31++G(d,p) level of theory was adopted. We have also recorded FTIR spectra of the target molecule in the range of 4000–400 cm−1, which have been correlated with the theoretically simulated IR spectra of the target molecule. The normal coordinate analysis has been employed to calculate potential energy distributions in order to explore the vibrational dynamics of the target molecule. The natural bond orbital (NBO) computations are also performed. Moreover, HOMO and LUMO analysis has been performed to understand the transition profile.
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 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.
