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个人信息Personal Information
教授
博士生导师
硕士生导师
性别:男
毕业院校:大连理工大学
学位:博士
所在单位:生物工程学院
学科:生物化工. 生物工程与技术
联系方式:zhlxiu@dlut.edu.cn
电子邮箱:zhlxiu@dlut.edu.cn
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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论文类型:期刊论文
发表时间:2010-08-28
发表刊物:PHYSICAL CHEMISTRY CHEMICAL PHYSICS
收录刊物:SCIE、PubMed
卷号:12
期号:32
页面范围:9445-9451
ISSN号:1463-9076
摘要: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 S-2 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 center dot center dot center dot H-Si and hydrogen bond O-H center dot center dot center dot O are longer in the S-2 state than in the ground state. The H center dot center dot center dot H and H center dot center dot center dot O distances significantly shorten in the S-2 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.