Extended study of crystal structures, optical properties and vibrational spectra of polar 2-aminopyrimidinium hydrogen phosphite and three centrosymmetric salts-bis(2-aminopyrimidinium) sulfate monohydrate and two 2-aminopyrimidinium hydrogen sulfate polymorphs

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F25%3A00635751" target="_blank" >RIV/61388955:_____/25:00635751 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68378271:_____/25:00635751 RIV/00216208:11310/25:10498022 RIV/00216208:11320/25:10498022

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0925346725003933?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0925346725003933?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.optmat.2025.117033" target="_blank" >10.1016/j.optmat.2025.117033</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Extended study of crystal structures, optical properties and vibrational spectra of polar 2-aminopyrimidinium hydrogen phosphite and three centrosymmetric salts-bis(2-aminopyrimidinium) sulfate monohydrate and two 2-aminopyrimidinium hydrogen sulfate polymorphs

Popis výsledku v původním jazyce

This study aimed primarily at completing and extending the characterization of the crystallographic, spectroscopic and optical properties of polar, biaxial, optically negative 2-aminopyrimidinium(1+) hydrogen phosphite. Besides the redetermination of the low-temperature crystal structure (space group P21), high-quality single crystals of this salt were grown from an aqueous solution, and their optical properties were studied. The determination of the refractive indices in the wavelength range of 435-1083 nm showed anomalous dispersion of the refractive indices, resulting in a point of uniaxiality. The crystal allows phase matching for collinear second harmonic generation (SHG) processes of both type I and type II in a broad wavelength range. SHG properties were studied for powdered size-fractioned samples and oriented single-crystal cuts. The optical damage threshold experiments confirmed excellent optical resistance at least 220 TWm- 2 and 70 TWm- 2 for 800 and 1000 nm irradiation, respectively. The low-temperature crystallographic study was also extended for three monoclinic salts of 2-aminopyrimidine and sulfuric acid i.e. bis(2-aminopyrimidinium(1+) sulfate monohydrate (space group P21/n) and two polymorphs of 2-aminopyrimidinium(1+) hydrogen sulfate (both with space group P21/c). The vibrational spectra of all title compounds were assigned using single-molecule quantum chemical computations (including Potential Energy Distribution analysis) in combination with the nuclear site group analysis. Spectroscopic results concerning sulfates of 2-aminopyrimidine provided valuable ´´reference´´ materials for the vibrational spectroscopic study and also addressed the question of their polymorphism. An optimal computational approach employing solid-state DFT calculations has also been sought to model the vibrational spectra of 2-aminopyrimidinium (1+) hydrogen phosphite crystals.

Název v anglickém jazyce

Extended study of crystal structures, optical properties and vibrational spectra of polar 2-aminopyrimidinium hydrogen phosphite and three centrosymmetric salts-bis(2-aminopyrimidinium) sulfate monohydrate and two 2-aminopyrimidinium hydrogen sulfate polymorphs

Popis výsledku anglicky

This study aimed primarily at completing and extending the characterization of the crystallographic, spectroscopic and optical properties of polar, biaxial, optically negative 2-aminopyrimidinium(1+) hydrogen phosphite. Besides the redetermination of the low-temperature crystal structure (space group P21), high-quality single crystals of this salt were grown from an aqueous solution, and their optical properties were studied. The determination of the refractive indices in the wavelength range of 435-1083 nm showed anomalous dispersion of the refractive indices, resulting in a point of uniaxiality. The crystal allows phase matching for collinear second harmonic generation (SHG) processes of both type I and type II in a broad wavelength range. SHG properties were studied for powdered size-fractioned samples and oriented single-crystal cuts. The optical damage threshold experiments confirmed excellent optical resistance at least 220 TWm- 2 and 70 TWm- 2 for 800 and 1000 nm irradiation, respectively. The low-temperature crystallographic study was also extended for three monoclinic salts of 2-aminopyrimidine and sulfuric acid i.e. bis(2-aminopyrimidinium(1+) sulfate monohydrate (space group P21/n) and two polymorphs of 2-aminopyrimidinium(1+) hydrogen sulfate (both with space group P21/c). The vibrational spectra of all title compounds were assigned using single-molecule quantum chemical computations (including Potential Energy Distribution analysis) in combination with the nuclear site group analysis. Spectroscopic results concerning sulfates of 2-aminopyrimidine provided valuable ´´reference´´ materials for the vibrational spectroscopic study and also addressed the question of their polymorphism. An optimal computational approach employing solid-state DFT calculations has also been sought to model the vibrational spectra of 2-aminopyrimidinium (1+) hydrogen phosphite crystals.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Optical Materials

ISSN

0925-3467

e-ISSN

1873-1252

Svazek periodika

164

Číslo periodika v rámci svazku

JUL 2025

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

15

Strana od-do

117033

Kód UT WoS článku

001481461200001

EID výsledku v databázi Scopus

2-s2.0-105003196029