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Towards an understanding of crystallization from solution. DFT studies of multi-component serotonin crystals. / Rychkov, Denis A.; Hunter, Steven; Kovalskii, Viktor Yu et al.

In: Computational and Theoretical Chemistry, Vol. 1088, 15.07.2016, p. 52-61.

Research output: Contribution to journal › Article › peer-review

Harvard

Rychkov, DA, Hunter, S, Kovalskii, VY, Lomzov, AA, Pulham, CR & Boldyreva, EV 2016, 'Towards an understanding of crystallization from solution. DFT studies of multi-component serotonin crystals', Computational and Theoretical Chemistry, vol. 1088, pp. 52-61. https://doi.org/10.1016/j.comptc.2016.04.027

APA

Rychkov, D. A., Hunter, S., Kovalskii, V. Y., Lomzov, A. A., Pulham, C. R., & Boldyreva, E. V. (2016). Towards an understanding of crystallization from solution. DFT studies of multi-component serotonin crystals. Computational and Theoretical Chemistry, 1088, 52-61. https://doi.org/10.1016/j.comptc.2016.04.027

Vancouver

Rychkov DA, Hunter S, Kovalskii VY, Lomzov AA, Pulham CR, Boldyreva EV. Towards an understanding of crystallization from solution. DFT studies of multi-component serotonin crystals. Computational and Theoretical Chemistry. 2016 Jul 15;1088:52-61. doi: 10.1016/j.comptc.2016.04.027

Author

Rychkov, Denis A. ; Hunter, Steven ; Kovalskii, Viktor Yu et al. / Towards an understanding of crystallization from solution. DFT studies of multi-component serotonin crystals. In: Computational and Theoretical Chemistry. 2016 ; Vol. 1088. pp. 52-61.

BibTeX

@article{b69abe37bf154d0691be8557bd4ee111,
title = "Towards an understanding of crystallization from solution. DFT studies of multi-component serotonin crystals",
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.",
keywords = "5-HT, Crystallization mechanism, DFT, Potential energy surface, Serotonin, Transition states",
author = "Rychkov, {Denis A.} and Steven Hunter and Kovalskii, {Viktor Yu} and Lomzov, {Alexander A.} and Pulham, {Colin R.} and Boldyreva, {Elena V.}",
year = "2016",
month = jul,
day = "15",
doi = "10.1016/j.comptc.2016.04.027",
language = "English",
volume = "1088",
pages = "52--61",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Towards an understanding of crystallization from solution. DFT studies of multi-component serotonin crystals

AU - Rychkov, Denis A.

AU - Hunter, Steven

AU - Kovalskii, Viktor Yu

AU - Lomzov, Alexander A.

AU - Pulham, Colin R.

AU - Boldyreva, Elena V.

PY - 2016/7/15

Y1 - 2016/7/15

N2 - 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.

AB - 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.

KW - 5-HT

KW - Crystallization mechanism

KW - DFT

KW - Potential energy surface

KW - Serotonin

KW - Transition states

UR - http://www.scopus.com/inward/record.url?scp=84969262529&partnerID=8YFLogxK

U2 - 10.1016/j.comptc.2016.04.027

DO - 10.1016/j.comptc.2016.04.027

M3 - Article

AN - SCOPUS:84969262529

VL - 1088

SP - 52

EP - 61

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

ER -

ID: 22580088