Towards an Understanding of Crystallization from Solution. DFT Studies of Multi-Component Serotonin Crystals Full article
Journal |
Computational and Theoretical Chemistry
ISSN: 2210-271X |
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Output data | Year: 2016, Volume: 1088, Pages: 52-61 Pages count : 10 DOI: 10.1016/j.comptc.2016.04.027 | ||||||||||
Tags | 5-HT, Crystallization mechanism, DFT, Potential energy surface, Serotonin, Transition states | ||||||||||
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Abstract:
A potential energy surface (PES) has been calculated for the protonated serotonin (5-HT) molecule in aqueous media. Three pairs of symmetrically equivalent minima were located using fully relaxed optimization at B3LYP/6-31G(d,p) level of theory. Insensitivity to basis set was verified over a range of different functionals and levels of theory. All 9 transition structures were found using the QST3 method with ansatz structures taken directly from the result of the calculated PES. Energies associated with conformational changes of protonated 5-HT in aqueous media were calculated and found to vary between 6 and 23 kJ mol−1. Lattice energies of serotonin picrate monohydrate and serotonin adipate were calculated as −741.7 and −716.9 kJ mol−1, respectively, and compared to conformational energies to consider the relative importance of each interaction type. The study contributes to achieving better insight into the importance of molecular conformations in solution as a precursor for the formation of the final crystal structure.
Cite:
Rychkov D.A.
, Hunter S.
, Kovalskii V.Y.
, Lomzov A.A.
, Pulham C.R.
, Boldyreva E.V.
Towards an Understanding of Crystallization from Solution. DFT Studies of Multi-Component Serotonin Crystals
Computational and Theoretical Chemistry. 2016. V.1088. P.52-61. DOI: 10.1016/j.comptc.2016.04.027 WOS Scopus РИНЦ AN OpenAlex
Towards an Understanding of Crystallization from Solution. DFT Studies of Multi-Component Serotonin Crystals
Computational and Theoretical Chemistry. 2016. V.1088. P.52-61. DOI: 10.1016/j.comptc.2016.04.027 WOS Scopus РИНЦ AN OpenAlex
Dates:
Submitted: | Mar 28, 2016 |
Accepted: | Apr 26, 2016 |
Published online: | Apr 27, 2016 |
Published print: | Jul 15, 2016 |
Identifiers:
Web of science: | WOS:000377730000006 |
Scopus: | 2-s2.0-84969262529 |
Elibrary: | 27153924 |
Chemical Abstracts: | 2016:833097 |
OpenAlex: | W2345127070 |