Tiwari, Ashwani Kumar ; Sathyamurthy, N. (2006) Structure and stability of salicylic acid-water complexes and the effect of molecular hydration on the spectral properties of salicylic acid Journal of Physical Chemistry A, 110 (17). pp. 5960-5964. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp060851e
Related URL: http://dx.doi.org/10.1021/jp060851e
Abstract
Density functional theory with B3LYP parametrization and 6-311++G(d,p) basis set has been used to investigate the structure and stability of salicylic acid-water complexes. The vertical excitation energies for these complexes have been computed using time-dependent density functional theory (with B3LYP parametrization and a 6-311++G(d,p) basis set). It is shown that the hydrogen bond between the carboxylic hydrogen and the oxygen of water is the strongest among all possible hydrogen bonds in the system. The hydrogen bond strength in salicylic acid-water complexes seems to be nearly additive. The change in absorption maximum (λmax) corresponding to the vertical excitation energy for the first three excited singlet and triplet states of the complex with 1-3 water molecules is nominal (~1-3 nm). But with the addition of the fourth water molecule, the λmax for S1 and T1 decreases by ~17 nm and it increases for S2 and S3 by about the same amount. The decrease in λmax for transition to the T2 state on the addition of the fourth water molecule is only ~9 nm. There seems to be an intersystem crossing between the S1 and T3 states that could account for the observed fluorescence quenching of salicylic acid in water.
Item Type: | Article |
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Source: | Copyright of this article belongs to American Chemical Society. |
ID Code: | 43872 |
Deposited On: | 17 Jun 2011 06:05 |
Last Modified: | 17 Jun 2011 06:05 |
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