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Large Amplitude Motions in Cyclopentene and 1-Butene: Quantum Chemical Insights into the Ground- and Excited State Potential Energy Surfaces
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Stefan Knippenberg
Published/Copyright:
May 3, 2011
Abstract
The ring-puckering motion in cyclopentene as well as the hindered internal rotation around the central C–C bond in 1-butene have been studied by high-level quantum chemical calculations. Relevant potential energy surfaces of these molecules along these large-amplitude motions are provided as well as rotational constants are given allowing for thorough comparison with recent results from time-resolved femtosecond degenerate four-wave mixing (fs DFWM) spectroscopy. Emphasis is put on the performance of various post-Hartree Fock methods, the required level of electron correlation as well as the basis set quality.
Keywords: Quantum Chemical Calculations; Excited States; Conformational Flexibility; Internal Rotation; Ring Puckering
Published Online: 2011-5-3
Published in Print: 2011-5-1
© by Oldenbourg Wissenschaftsverlag, München, Germany
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Keywords for this article
Quantum Chemical Calculations;
Excited States;
Conformational Flexibility;
Internal Rotation;
Ring Puckering
Articles in the same Issue
- Editorial
- Reactions between Cold CHx+ and Slow H and H2
- Reactions in Trifluoropropene and Trifluoropropyne Triggered by Low-Energy (0–12 eV) Electrons: From Single Bond Cleavages to Complex Unimolecular Decompositions
- Direct Access to the Dipole-Forbidden nπ∗T1 State of p-Benzoquinone by Photodetachment Photoelectron Spectroscopy
- Quantitative Study of 4He Real Gas Effects Using Supersonic Beams
- Large Amplitude Motions in Cyclopentene and 1-Butene: Quantum Chemical Insights into the Ground- and Excited State Potential Energy Surfaces
- Coherent Excitation Transfer Driven by Torsional Dynamics: a Model Hamiltonian for PPV Type Systems
- H-Bonding Cooperativity Effects in Amyloids: Quantum Mechanical and Molecular Mechanics Study
- Ultrafast Charge Separation at the CdSe Quantum Dot/Methylviologen Interface: Dependence on Electron Acceptor Concentration
- Circular Dichroism in Ion Yields in Multiphoton Ionization of (R)-Propylene Oxide Employing Femtosecond Laser Pulses
- The Interaction of the Dipeptide Carnosine With Alkali Metal Ions Studied by Ion Trap Mass Spectrometry
- Nonequilibrium NMR Methods for Monitoring Protein and RNA Folding
