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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216208:11320/23:10467618

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

<a href="/cs/project/EF15_003%2F0000417" target="_blank" >EF15_003/0000417: Centrum pro cílenou syntézu a aplikace perspektivních materiálů</a><br>

Návaznosti

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

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Journal of Solid State Chemistry

ISSN

0022-4596

e-ISSN

1095-726X

Svazek periodika

327

Číslo periodika v rámci svazku

November

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

21

Strana od-do

124288

Kód UT WoS článku

001077213200001

EID výsledku v databázi Scopus

2-s2.0-85169835296