New group of inorganic salts of 1,3-diaminoguanidinium(1+) cation - crystal structures, vibrational spectra, linear and nonlinear optical properties

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F23%3A10467618" target="_blank" >RIV/00216208:11310/23:10467618 - isvavai.cz</a>

Alternative codes found

RIV/00216208:11320/23:10467618

Result on the web

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=aPKK.0s8MC" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=aPKK.0s8MC</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jssc.2023.124288" target="_blank" >10.1016/j.jssc.2023.124288</a>

Result language

angličtina

Original language name

New group of inorganic salts of 1,3-diaminoguanidinium(1+) cation - crystal structures, vibrational spectra, linear and nonlinear optical properties

Original language description

In the search for new molecular crystals for nonlinear optics (NLO), nine inorganic salts containing the 1,3-diaminoguanidinium(1+) cation as a promising organic &quot;Y-aromatic&quot; carrier of NLO properties were prepared and studied. Crystal structures of eight new salts, namely 1,3-diaminoguanidinium(1+) chloride (P21/c), hypophosphite (P21/c), hydrogen phosphite (P-1), dihydrogen phosphate (P21/c), hydrogen phosphate (P21/m), nitrite (P-1), sulfite (Pbcm) and chlorate (P21/c) were solved by the single crystal X-ray diffraction. The crystal structures contain centrosymmetric arrangements of pairs of counterions assembled into hydrogen-bonded undulated sheets. The charge-assisted hydrogen bonds in the resulting hydrogen bond networks are accommodated by the conformation of the 1,3-diaminoguanidinium(1+) cation as a hydrogen bond donor. All salts were also characterized by powder X-ray diffraction. The vibrational spectra (FTIR and Raman) were studied for all newly prepared salts and the previously published non-centrosymmetric sulfate (P6122). The assignment of the vibrational bands of these hydrogen-bonded crystals is derived from quantum-chemical computations (B3LYP/6-311G+(d,p) along with the Potential Energy Distribution analysis) concerning isolated 1,3-diaminoguanidinium(1+) cation and the results of correlation analysis involving present inorganic anions. The linear and nonlinear optical properties of the only non-centrosymmetric salt - 1,3-diaminoguanidinium sulfate - were studied. This uniaxial positive crystal is optically transparent down to 230 nm, and refractive indices (ne = 1.65 and no = 1.56) have been determined at 532 nm. The dispersion curves of the refractive indices were also calculated by the Q(LFT) procedure in the 532-1907 nm region. The experimentally determined (using 800 and 1000 nm laser irradiation) very low efficiency of second harmonic generation (i.e., approx. 1% of KDP), which is consistent with the Kleinman symmetry assumption for the P6122 space group, limits further use of this crystal for second-order NLO applications.

Czech name

—

Czech description

—

Type

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

CEP classification

—

OECD FORD branch

10402 - Inorganic and nuclear chemistry

Project

<a href="/en/project/EF15_003%2F0000417" target="_blank" >EF15_003/0000417: Center for Advanced Materials: Design, Synthesis, and Applications</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2023

Confidentiality

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

Name of the periodical

Journal of Solid State Chemistry

ISSN

0022-4596

e-ISSN

1095-726X

Volume of the periodical

327

Issue of the periodical within the volume

November

Country of publishing house

US - UNITED STATES

Number of pages

21

Pages from-to

124288

UT code for WoS article

001077213200001

EID of the result in the Scopus database

2-s2.0-85169835296