Modeling Dynamic Conformations of Organic Molecules: Alkyne Carotenoids in Solution.

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 in silico, allowing their properties to be calculated. Diadinoxanthin and alloxanthin present atypical vibrational properties in solution, indicating the presence of several conf

SUBMITTER: Streckaite S 

PROVIDER: S-EPMC7313542 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature