Correction: Deptuch et al. Molecular Dynamics and Kinetics of Isothermal Cold Crystallization in the Chiral Smectogenic 3F7FPhH6 Glassformer. Crystals 2021, 11, 1487

Aleksandra Deptuch; Małgorzata Jasiurkowska-Delaporte; Ewa Juszyńska-Gałązka; Anna Drzewicz; Wojciech Zając; Magdalena Urbańska

doi:10.3390/cryst12111588

,

and

¹

Institute of Nuclear Physics, Polish Academy of Sciences, 31342 Kraków, Poland

²

Institute of Chemistry, Military University of Technology, 00908 Warsaw, Poland

^*

Author to whom correspondence should be addressed.

Crystals2022, 12(11), 1588;https://doi.org/10.3390/cryst12111588

This article belongs to the Section Liquid Crystals

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The compound investigated in the publication [1] was erroneously introduced as (S)-4’-(1-methylheptylcarbonyl)biphenyl-4-yl 4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptyl -1-oxy]benzoate, denoted as 3F7HPhH6. Actually, the studied compound was (S)-4’-(1-methylheptylcarbonyl)biphenyl-4-yl 4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptyl-1-oxy]-3-fluorobenzoate, abbreviated as 3F7FPhH6, with one fluorine atom substituted to the benzene ring [2].

A corrected Figure 1 is attached together with Table 1 and Table 2 with the updated values of enthalpy change given in kJ/mol and entropy change given in J/(mol∙K).

Figure 1. General molecular formula of the 3FmX₁PhX₂r family (a) and 3F7FPhH6 molecules optimized with the DFT method (B3LYP/def2TZVPP) in an extended and two exemplary twisted conformations (b). The dipole moment vectors are shown, and the relative energy of each conformation is given in respect to the extended conformations in a figure.

Table 1. Phase transition temperatures (onset temperature

T_{o}

and peak temperature

T_{p}

) and energy effects (enthalpy change

∆ H

and entropy change

∆ S = ∆ H / T_{p}

) determined from the DSC results for the 2 K/min rate.

Table 2. Crystallization enthalpy

∆ H_{c r}

and melting enthalpy

∆ H_{m}

together with onset

T_{o}

and peak

T_{p}

temperatures of anomalies related to the melting of a crystal phase after the isothermal cold crystallization of 3F7FPhH6 in various

T_{c r}

temperatures.

The potential energy scans for the selected torsional angles in the 3F7FPhH6 molecule have already been presented in [3]. The energy barrier for the rotation of the benzene ring and biphenyl is 35.3 kJ/mol and 39.8 kJ/mol, respectively [3], giving the total energy barrier of 75.1 kJ/mol. Thus, the interpretation of the β-process as the coupled rotations of the benzene ring and biphenyl in the molecular core is still valid.

The authors state that the scientific conclusions are unaffected. This correction was approved by the Academic Editor. The original publication has also been updated.

References

Deptuch, A.; Jasiurkowska-Delaporte, M.; Juszyńska-Gałązka, E.; Drzewicz, A.; Zając, W.; Urbańska, M. Molecular Dynamics and Kinetics of Isothermal Cold Crystallization in the Chiral Smectogenic 3F7FPhH6 Glassformer. Crystals 2021, 11, 1487. [Google Scholar] [CrossRef]
Żurowska, M.; Dąbrowski, R.; Dziaduszek, K.; Garbat, K.; Filipowicz, M.; Tykarska, M.; Rejmer, W.; Czupryński, K.; Spadło, A.; Bennis, N.; et al. Influence of alkoxy chain length and fluorosubstitution on mesogenic and spectral properties of high tilted antiferroelectric esters. J. Mater. Chem. 2011, 21, 2144–2153. [Google Scholar] [CrossRef]
Deptuch, A.; Lalik, S.; Jasiurkowska-Delaporte, M.; Juszyńska-Gałązka, E.; Drzewicz, A.; Urbańska, M.; Marzec, M. Comparative study of electrooptic, dielectric, and structural properties of two glassforming antiferroelectric mixtures with a high tilt angle. Phys. Rev. E 2022, 105, 024705. [Google Scholar] [CrossRef]

Figure 1. General molecular formula of the 3FmX₁PhX₂r family (a) and 3F7FPhH6 molecules optimized with the DFT method (B3LYP/def2TZVPP) in an extended and two exemplary twisted conformations (b). The dipole moment vectors are shown, and the relative energy of each conformation is given in respect to the extended conformations in a figure.

Table 1. Phase transition temperatures (onset temperature

T_{o}

and peak temperature

T_{p}

) and energy effects (enthalpy change

∆ H

and entropy change

∆ S = ∆ H / T_{p}

) determined from the DSC results for the 2 K/min rate.

Table 1. Phase transition temperatures (onset temperature

T_{o}

and peak temperature

T_{p}

) and energy effects (enthalpy change

∆ H

and entropy change

∆ S = ∆ H / T_{p}

) determined from the DSC results for the 2 K/min rate.

Transition	$T_{o} (K)$	$T_{p} (K)$	$∆ H (kJ / mol)$	$∆ S (J / (mol \cdot K))$
Cooling
Iso → ${SmA}^{*}$	377.0	376.8	9.3	24.8
${SmA}^{}$ → ( ${SmC}_{α}^{}$ ) → ${SmC}^{*}$	371.9	(376.3) ¹ 371.1	2.1	5.5
${SmC}^{}$ → ${SmC}_{A}^{}$	–	369.5	1.1	2.9
${SmC}_{A}^{}$ → ${SmC}_{A}^{}$ glass	233	–	–	–
Heating
${SmC}_{A}^{}$ glass → ${SmC}_{A}^{}$	233	–	–	–
${SmC}_{A}^{*}$ → Cr2	275.7	280.4	3.4 ³	12.1 ³
Cr2 → ( ${SmC}_{A}^{*}$ ) → Cr1 ²	287.2	292.1	10.9 ³	37.2 ³
Cr1 → ${SmC}_{A}^{*}$	301.2	303.7	2.9 ³	9.6 ³
${SmC}_{A}^{}$ → ${SmC}^{}$	370.1	370.6	1.3	3.5
${SmC}^{}$ → ( ${SmC}_{α}^{}$ ) → ${SmA}^{*}$	370.9	371.6	2.3	6.2
${SmA}^{*}$ → Iso	375.5	376.6	9.7	25.6

¹ For the

{SmA}^{*}

/

{SmC}_{α}^{*}

transition, only

T_{p}

value (in parentheses) upon cooling can be determined. ² Crystallization to the Cr1 phase starts directly after melting of the Cr2 phase. ³ Values likely underestimated due to overlapping of anomalies and incomplete crystallization.

Table 2. Crystallization enthalpy

∆ H_{c r}

and melting enthalpy

∆ H_{m}

together with onset

T_{o}

and peak

T_{p}

temperatures of anomalies related to the melting of a crystal phase after the isothermal cold crystallization of 3F7FPhH6 in various

T_{c r}

temperatures.

Table 2. Crystallization enthalpy

∆ H_{c r}

and melting enthalpy

∆ H_{m}

together with onset

T_{o}

and peak

T_{p}

temperatures of anomalies related to the melting of a crystal phase after the isothermal cold crystallization of 3F7FPhH6 in various

T_{c r}

temperatures.

$T_{c r} (K)$	$∆ H_{c r} (kJ / mol)$	$T_{o} (K)$	$T_{p} (K)$	$∆ H_{m} (kJ / mol)$
273	5.8	284.5, 299.2	291.0, 303.3	2.7, 12.6
278	12.3	298.5	303.7	17.6
283	14.9	298.4, –	304.2, 310.8	18.6, 0.9
288	13.8	299.8	305.5	17.7
293	12.6	302.6	307.7	15.7

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Correction: Deptuch et al. Molecular Dynamics and Kinetics of Isothermal Cold Crystallization in the Chiral Smectogenic 3F7FPhH6 Glassformer. Crystals 2021, 11, 1487

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