The effect of substituted alkyl groups at different substituted position on the first excited-state proton transfer of nR7AI-H2O (n = 2–6; R = CH3, C2H5, CF3) complexes were theoretically investigated at the TD-M06-2X/6–31 + G(d, p) level. Here n value denoted the substituted position Cn of R group. The replacement of alkyl R group had no effect on the features of HOMO and LUMO, but influenced the S0 → S1 adiabatic transition energies of the nR7AI-H2O complex. Through computation, we found that the double proton transfer took place in a concerted but asynchronous protolysis pattern regardless of substituted group R and substituted position in the nR7AI-H2O complex. The vibrational-mode specific nature of ESPT was verified. The alkyl group R changed the geometrical parameters of TS, and resulted in enlarging/narrowing the asynchronousity of ESPT. The ESPT barrier height was also affected by the substituted group and position.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy – Elsevier
Published: Sep 5, 2018
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