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Rotationally resolved electronic spectroscopy of 3-cyanoindole and the 3-cyanoindole-water complex
Michael Schneider1, Marie-Luise Hebestreit1, Mirko Matthias Lindic1
1Heinrich-Heine-Universität, Institut für Physikalische Chemie I, D-40225 Düsseldorf, Germany. mschmitt@uni-duesseldorf.de.
Physical Chemistry Chemical Physics : PCCP
|September 6, 2018
Summary
The study analyzes 3-cyanoindole and its water cluster using spectroscopy. Deuteration and water addition significantly alter excited state lifetimes, revealing insights into molecular interactions and dynamics.
Area of Science:
- Molecular Spectroscopy
- Quantum Chemistry
- Physical Chemistry
Background:
- 3-cyanoindole is a molecule of interest due to its electronic properties.
- Understanding molecular interactions, such as hydrogen bonding with water, is crucial for various chemical and biological processes.
- Deuteration can influence molecular properties and dynamics.
Purpose of the Study:
- To investigate the electronic and structural properties of 3-cyanoindole and its water cluster.
- To determine the impact of deuteration and water complexation on the excited state dynamics of 3-cyanoindole.
- To elucidate the hydrogen bonding geometry and electronic transitions in the 3-cyanoindole-water system.
Main Methods:
- Rotationally resolved electronic spectroscopy was employed to study the origin bands.
- Electronic Stark spectroscopy was used to determine permanent dipole moments.
- Evolutionary algorithms were utilized for spectral analysis.
- Excited state lifetimes were measured for different species and conditions.
Main Results:
- Permanent dipole moments for 3-cyanoindole in the ground (5.90 D) and excited (5.35 D) states were determined.
- The transition dipole moment orientation corresponds to an 1Lb state.
- The water molecule in the cluster is trans-linearly bound to the NH group of 3-cyanoindole (NHO bond length: 201.9 pm).
- The 3-cyanoindole-water cluster exhibits an 1Lb-like excited singlet state.
- Excited state lifetimes decreased significantly upon water complexation (9.8 ns for monomer to 3.6 ns for cluster) and deuteration (14.8 ns for d1 monomer).
- The excited state lifetime in D2O solution was found to be less than 20 ps.
Conclusions:
- The study provides detailed insights into the electronic structure and hydrogen bonding of 3-cyanoindole and its water cluster.
- Water complexation significantly shortens the excited state lifetime of 3-cyanoindole, indicating efficient non-radiative decay pathways.
- Deuteration also affects the excited state lifetime, suggesting isotopic effects on molecular dynamics.
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