Abstract
Molecular charge-transfer interaction of a series of electron π-acceptors of 1,4-benzoquinone (BQ), 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) and Tetracyanoquinodimethane (TCNQ) with selected donors of 1-phenyl-1,2,3,4-tetrahydroisoquinoline (PTHIQ) and 4-aminoacetanilide (ACE) have been studied in methanol at room temperature. The stoichiometry of the complexes was determined by photometric titration method and was found to be 1:1, in all the cases. Spectro-kinetic interaction studies along with rate constants and observed formation constants (K) indicated that the strength of the complex formations is PTHIQ-BQ<PTHIQ-DDQ<PTHIQ-TCNQ. Also, Similar observations happened in ACE-BQ and<ACE-DDQ<ACE-TCNQ systems. FT-IR results indicated that the point of interaction was identifying in NH moiety of PTHIQ and NH2 moiety of ACE with series of π-acceptor complexes. The experimental results were compared with Ab initio DFT calculations at the B3LYP/6-31+G(d) level of theory. The increasing order of the experimentally measured formation constant of CT-complexes (PTHIQ and ACE with series of acceptors) was well supported by theoretical HOMO-LUMO energy gap and drastically changes in Mulliken charges of NH moiety of PTHIQ, NH2 moiety of ACE with complexation with acceptors.
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More From: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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