Dynamics and Thermodynamics of Crystalline Polymorphs. 2. β-Glycine, Analysis of Variable-Temperature Atomic Displacement Parameters Full article
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The Journal of Physical Chemistry A
ISSN: 1089-5639 , E-ISSN: 1520-5215 |
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Output data | Year: 2013, Volume: 117, Number: 33, Pages: 8001-8009 Pages count : 9 DOI: 10.1021/jp404408h | ||||||||||||||
Tags | Amino acids; Atoms; Molecular dynamics; Thermodynamics; Tubes (components) | ||||||||||||||
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Abstract:
The molecular dynamics in the crystal and the thermodynamic functions of the β-polymorph of glycine have been determined from a combination of molecular translation-libration frequencies reflecting the temperature dependence of atomic displacement parameters (ADPs), with frequencies derived from ONIOM(DFT:PM3) calculations on a 15-molecule β-glycine cluster. ADPs have been obtained from variable-temperature diffraction data to 0.5 Å resolution collected with X-ray synchrotron (10–300 K) and sealed tube radiation (50–298 K). At the higher temperatures, the ADPs of β-glycine from synchrotron are larger than those from sealed tube probably due to different experimental conditions. The lattice vibration frequencies from normal-mode analysis of ADPs and the internal vibration frequencies from ONIOM(B3LYP/6-311+G(2d,p):PM3) calculations agree with those from spectroscopy. Estimation of thermodynamic functions using the vibrational frequencies, the Einstein and Debye models of heat capacity, and the room-temperature compressibility provides Cp, Hvib, and Svib that agree with those from calorimetry. The β-phase with higher H and G is found to be less stable than the α-phase in the temperature range of the experiment.
Cite:
Aree T.
, Burgi H-B.
, Minkov V.S.
, Boldyreva E.V.
, Chernyshev D.
, Tornroos K.W.
Dynamics and Thermodynamics of Crystalline Polymorphs. 2. β-Glycine, Analysis of Variable-Temperature Atomic Displacement Parameters
The Journal of Physical Chemistry A. 2013. V.117. N33. P.8001-8009. DOI: 10.1021/jp404408h WOS Scopus РИНЦ
Dynamics and Thermodynamics of Crystalline Polymorphs. 2. β-Glycine, Analysis of Variable-Temperature Atomic Displacement Parameters
The Journal of Physical Chemistry A. 2013. V.117. N33. P.8001-8009. DOI: 10.1021/jp404408h WOS Scopus РИНЦ
Dates:
Submitted: | May 4, 2013 |
Accepted: | Jul 18, 2013 |
Published online: | Aug 5, 2013 |
Published print: | Aug 22, 2013 |
Identifiers:
Web of science | WOS:000323593700037 |
Scopus | 2-s2.0-84883183906 |
Elibrary | 20454288 |
Chemical Abstracts | 2013:1138925 |
Chemical Abstracts (print) | 159:310082 |
OpenAlex | W2329966176 |