Time-dependent density functional theory study on the coexistent intermolecular hydrogen-bonding and dihydrogen-bonding of the phenol-H2O-diethylmethylsilane complex in electronic excited states

文献情報

出版日 2010-07-09

DOI 10.1039/B927049C

インパクトファクター 3.676

著者

Ce Hao, Zhilong Xiu, Jieshan Qiu

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要旨

An intermolecular coexistent hydrogen bond and a dihydrogen bond of a novel phenol-H2O-diethylmethylsilane (DEMS) complex in the electronically excited states were studied using the time-dependent density functional theory (TDDFT) method. Frontier molecular orbitals analysis revealed that the S2 state of the dihydrogen-bonded phenol-H2O-DEMS complex is a locally excited state in which only the phenol site is electronically excited. Upon electronic excitation, the O–H and H–Si vibrational modes are red shifted compared with those calculated for the ground state. The O–H and H–Si bonds involved in the dihydrogen bond O–H⋯H–Si and hydrogen bond O–H⋯O are longer in the S2 state than in the ground state. The H⋯H and H⋯O distances significantly shorten in the S2 state. Thus, both the intermolecular dihydrogen bond and the hydrogen bond of the phenol-H2O-DEMS complex are stronger in the electronically excited state than in the ground state. In addition, the hydrogen bonding is favorable for the formation of the intermolecular dihydrogen bond in the ground state. However, they are competitive with each other in the electronically excited state.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Time-dependent density functional theory study on the coexistent intermolecular hydrogen-bonding and dihydrogen-bonding of the phenol-H2O-diethylmethylsilane complex in electronic excited states

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