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Hydrogen Bonding Dynamics of Phenol-(H_2O)_2 Cluster in the Electronic Excited State: a DFT/TDDFT Study

Dandan Wang|Se Wang|Ce Hao|Hong Dong|Jieshan Qiu
대한화학회|2011.06|대한화학회지 (Journal of the Korean Chemical Society)|제55권 제3호|pp. 385-391

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참고문헌

키워드

Hydrogen bond수소결합Excited stateElectronic spectraVibrational spectra여기 상태전자 스펙트럼진동 스펙트럼
주제분류화학

초록

The time-dependent density functional theory (TDDFT) method has been carried out to investigate the excitedstate hydrogen-bonding dynamics of phenol-(H_2O)_2 complex. The geometric structures and infrared (IR) spectra in ground state and different electronically excited states (S_1 and T_1) of the hydrogen-bonded complex have been calculated using the density functional theory (DFT) and TDDFT method. A ring of three hydrogen bonds is formed between phenol and two water molecules. We have demonstrated that the intermolecular hydrogen bond O_1-H_2···O_3-H of the three hydrogen bonds is strengthened in S_1 and T_1 states. In contrast, the hydrogen bond O_5-H_6···O_1-H is weakened in S_1 and T_1 states. These results are obtained by theoretically monitoring the changes of the bond lengths of the hydrogen bonds and hydrogen-bonding groups in different electronic states. The hydrogen bond O_1-H_2···O_3-H strengthening in both the S_1 and T_1 states is confirmed by the calculated stretching vibrational mode of O-H (phenol) being red-shifted upon photoexcitation. The hydrogen bond strengthening and weakening behavior in electronically excited states may exist in other ring structures of phenol-(H_2O)_n.

Abstract

The time-dependent density functional theory (TDDFT) method has been carried out to investigate the excitedstate hydrogen-bonding dynamics of phenol-(H_2O)_2 complex. The geometric structures and infrared (IR) spectra in ground state and different electronically excited states (S_1 and T_1) of the hydrogen-bonded complex have been calculated using the density functional theory (DFT) and TDDFT method. A ring of three hydrogen bonds is formed between phenol and two water molecules. We have demonstrated that the intermolecular hydrogen bond O_1-H_2···O_3-H of the three hydrogen bonds is strengthened in S_1 and T_1 states. In contrast, the hydrogen bond O_5-H_6···O_1-H is weakened in S_1 and T_1 states. These results are obtained by theoretically monitoring the changes of the bond lengths of the hydrogen bonds and hydrogen-bonding groups in different electronic states. The hydrogen bond O_1-H_2···O_3-H strengthening in both the S_1 and T_1 states is confirmed by the calculated stretching vibrational mode of O-H (phenol) being red-shifted upon photoexcitation. The hydrogen bond strengthening and weakening behavior in electronically excited states may exist in other ring structures of phenol-(H_2O)_n.

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