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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/GA17-03875S" target="_blank" >GA17-03875S: Theoretical and experimental study of thermodynamic properties and phase behavior of molecular crystals</a><br>

Continuities

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

Publication year

2020

Confidentiality

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

Name of the periodical

Journal of Chemical Engineering Data

ISSN

0021-9568

e-ISSN

—

Volume of the periodical

65

Issue of the periodical within the volume

4

Country of publishing house

US - UNITED STATES

Number of pages

17

Pages from-to

1833-1849

UT code for WoS article

000526395800046

EID of the result in the Scopus database

2-s2.0-85080137518