Polyiodides of amino acids. L-Proline triiodides

Autor(en)

Gerald Giester, Vahram V. Ghazaryan, Ashkhen L. Zatikyan, Aram M. Petrosyan

Abstrakt

Two new salts of l-proline containing triiodide anions were obtained and investigated: (l-ProH···l-Pro)(I₃) (I) and [(l-ProH)₃(l-Pro)](I₃)₃ (II). Both compounds crystallize in the polar monoclinic space group P2₁.

Crystal structure determinations showed that (I) contains a dimeric

cation formed by an O-H···O hydrogen bond with an O···O distance of

2.458(4) Å, while (II) features a peculiar tetrameric cation [l-ProH···(l-Pro-H-l-Pro)···l-ProH], where (l-Pro-H-l-Pro)

is a pseudocentrosymmetric dimer with a very short hydrogen bond with

an O···O distance of 2.427 Å. Infrared spectra of both crystals were

registered and interpreted based on their structures. Electronic band

structures were determined by quantum chemical calculations. The CASTEP

code was used to calculate the band structures, total and partial

density of states (TDOS, PDOS). Bandgaps were also measured by the

diffuse reflectance method.

Organisation(en)

Institut für Mineralogie und Kristallographie

Externe Organisation(en)

Institute of Applied Problems of Physics, Yerevan State University

Journal

Structural Chemistry & Crystallography Communication

ISSN

2470-9905

Publikationsdatum

01-2024

ÖFOS 2012

105116 Mineralogie, 105113 Kristallographie

Schlagwörter

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/a762ba3f-f723-4bf3-ba6f-5071c47018e5