Heat Capacities of l -Alanine, l -Valine, l -Isoleucine, and l -Leucine: Experimental and Computational Study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F20%3A43921040" target="_blank" >RIV/60461373:22340/20:43921040 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.acs.org/doi/10.1021/acs.jced.9b01086" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jced.9b01086</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jced.9b01086" target="_blank" >10.1021/acs.jced.9b01086</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Heat Capacities of l -Alanine, l -Valine, l -Isoleucine, and l -Leucine: Experimental and Computational Study

Popis výsledku v původním jazyce

This work is part of the effort on establishing reliable thermodynamic data for amino acids and, in a broader context, benchmarking first-principles calculations of thermodynamic properties of molecular crystals against reliable experimental data. In this work, crystal heat capacities of l-alanine (CAS RN: 56-41-7), l-valine (CAS RN: 72-18-4), l-isoleucine (CAS RN: 73-32-5), and l-leucine (CAS RN: 61-90-5) were newly measured in the temperature range 262-450 K by Tian-Calvet calorimetry and power-compensation differential scanning calorimetry (DSC) and combined with the critically assessed literature data to obtain the reference data from near 0 to 450 K. The heat capacity measurements were accompanied by thermogravimetric analysis to determine the decomposition temperatures of the studied amino acids and phase behavior studies by X-ray powder diffraction and heat-flux DSC to identify the initial crystal structures and their possible transformations. The crystal heat capacities calculated by combining the periodic density functional theory and the quasi-harmonic approximation showed an agreement with the developed reference experimental data within 10% which can be considered as success of the employed computational methodology. Quantum chemical calculations further helped interpret the differences in thermodynamic and structural properties of the studied crystalline amino acids. Copyright © 2020 American Chemical Society.

Název v anglickém jazyce

Heat Capacities of l -Alanine, l -Valine, l -Isoleucine, and l -Leucine: Experimental and Computational Study

Popis výsledku anglicky

This work is part of the effort on establishing reliable thermodynamic data for amino acids and, in a broader context, benchmarking first-principles calculations of thermodynamic properties of molecular crystals against reliable experimental data. In this work, crystal heat capacities of l-alanine (CAS RN: 56-41-7), l-valine (CAS RN: 72-18-4), l-isoleucine (CAS RN: 73-32-5), and l-leucine (CAS RN: 61-90-5) were newly measured in the temperature range 262-450 K by Tian-Calvet calorimetry and power-compensation differential scanning calorimetry (DSC) and combined with the critically assessed literature data to obtain the reference data from near 0 to 450 K. The heat capacity measurements were accompanied by thermogravimetric analysis to determine the decomposition temperatures of the studied amino acids and phase behavior studies by X-ray powder diffraction and heat-flux DSC to identify the initial crystal structures and their possible transformations. The crystal heat capacities calculated by combining the periodic density functional theory and the quasi-harmonic approximation showed an agreement with the developed reference experimental data within 10% which can be considered as success of the employed computational methodology. Quantum chemical calculations further helped interpret the differences in thermodynamic and structural properties of the studied crystalline amino acids. Copyright © 2020 American Chemical Society.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA17-03875S" target="_blank" >GA17-03875S: Teoretická a experimentální studie termodynamických vlastností a fázového chování molekulárních krystalů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Engineering Data

ISSN

0021-9568

e-ISSN

—

Svazek periodika

65

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

17

Strana od-do

1833-1849

Kód UT WoS článku

000526395800046

EID výsledku v databázi Scopus

2-s2.0-85080137518