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Does the proton‐transfer reaction take place in the ground state of phenol(H 2 O) 4 clusters?
Author(s) -
Watanabe Hidekazu,
Iwata Suehiro
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)60:7<1607::aid-qua42>3.0.co;2-w
Subject(s) - chemistry , proton , phenol , cluster (spacecraft) , spectral line , infrared spectroscopy , ab initio , infrared , absorption spectroscopy , ab initio quantum chemistry methods , absorption (acoustics) , ground state , computational chemistry , molecule , atomic physics , physics , organic chemistry , optics , quantum mechanics , astronomy , computer science , programming language
In recent experimental studies of infrared (IR) spectra of hydrated phenol clusters, the Mikami and Ebata group at Tohoku University attributed apparently two very different spectra to PhOH(H 2 O) 4 . The first spectrum has a wide transparent region between 3500 and 3700 cm ‐1 , which they named a window region. The second spectrum has several absorption bands in this window region. Our previous study revealed that the first spectrum was assigned to the isomers which have a single‐ring structure of a hydrogen‐bonding network of OH's of phenol and waters. The experimentalists suggested that the second spectrum might be identified to a proton‐transferred phenol(SINGLEBOND)water cluster. In the present article, the geometrical structures of proton‐transferred hydrated phenol clusters were determined with the ab initio molecular orbital method and their IR spectra were calculated. The proton‐transferred phenol(SINGLEBOND)water cluster is at a stable local minimum, but the energy is much higher than that of the most stable nontransferred cluster. The calculated IR spectrum has a still wider window region and is far different from the experimental spectrum of the second type. © 1996 John Wiley & Sons, Inc.