ArticleThe journal of physical chemistry. A2020
Modeling Dynamic Conformations of Organic Molecules: Alkyne Carotenoids in Solution.
Article in The journal of physical chemistry. A, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Singlet fission in heterogeneous lycopene aggregates.Scientific reports · 2025Article
- DFT-based Raman spectral study of astaxanthin geometrical isomers.Food chemistry. Molecular sciences · 2022Article
- Electronic and Vibrational Properties of Allene Carotenoids.The journal of physical chemistry. A · 2022Article
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Authors and funding
10 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Calculating the spectroscopic properties of complex conjugated organic molecules in their relaxed state is far from simple. An additional complexity arises for flexible molecules in solution, where the rotational energy barriers are low enough so that nonminimum conformations may become dynamically populated. These metastable conformations quickly relax during the minimization procedures preliminary to density functional theory calculations, and so accounting for their contribution to the experimentally observed properties is problematic. We describe a strategy for stabilizing these nonminimum conformations
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Registered trials
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