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Number of results

Journal

2013 | 11 | 2 | 171-179

Article title

A theoretical study on the red- and blue-shift hydrogen bonds of cis-trans formic acid dimer in excited states

Content

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Languages of publication

EN

Abstracts

EN
The excited states of cis-trans formic acid dimer and its monomers have been investigated by time-dependent density functional theory (TDDFT) method. The formation of intermolecular hydrogen bonds O1-H1...O2=C2 and C2-H2...O4=C1 induces bond length lengthening of the groups related to the hydrogen bond, while that of the C2-H2 group is shortened. It is demonstrated that the red-shift hydrogen bond O1-H1...O2=C2 and blue-shift hydrogen bond C2-H2...O4=C1 are both weakened when excited to the S1 state. Moreover, it is found that the groups related to the formation of red-shift hydrogen bond O1-H1...O2=C2 are both strengthened in the S1 state, while the groups related to the blue-shift hydrogen bond C2-H2...O4=C1 are both weakened. This will provide information for the photochemistry and photophysical study of red- and blue-shift hydrogen bond. [...]

Publisher

Journal

Year

Volume

11

Issue

2

Pages

171-179

Physical description

Dates

published
1 - 2 - 2013
online
29 - 11 - 2012

Contributors

author
author
  • Department of Physics, Henan Normal University, Xinxiang, 453007, Henan, People’s Republic of China
author
  • Department of Physics, Henan Normal University, Xinxiang, 453007, Henan, People’s Republic of China

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Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.-psjd-doi-10_2478_s11532-012-0143-x
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