Abstract
Two organic photochromic compounds containing pyrazolone-ring as photochromic functional unit (1-phenyl-3-methyl-4-benzal-5-pyrazolone thiosemicarbazone and 1-phenyl-3-methyl-4-benzal-5-pyrazolone 4-methylthioesmicarbazone) are investigated to deepen our understanding of geometrical properties and the mechanism of photoinduced intermolecular proton transfer by using DFT method. Bader’s atom-in-molecule (AIM) theory is applied to investigate the nature of various hydrogen bonds and their relative strength. Good correlation between hydrogen bond length and electron density at the bond critical point is obtained. The oxygen atom of the pyrazolone ring and the sulfur atom in the thiosemicarbazone part are sites of the most negative concentration of the electrostatic potential and it is assumed that the oxygen atom should be the preferred site to accept the proton.
Sign-in/Register to access full text options 
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.
