Single crystal X-Ray structure determination and vibrational spectroscopy of 2-aminopyrimidinium hydrogen trioxofluorophosphate and bis(2-aminopyrimidinium) trioxofluorophosphate

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F25%3A00642484" target="_blank" >RIV/68378271:_____/25:00642484 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11310/25:10506210

Výsledek na webu

<a href="https://hdl.handle.net/11104/0372600" target="_blank" >https://hdl.handle.net/11104/0372600</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/cryst15110952" target="_blank" >10.3390/cryst15110952</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Single crystal X-Ray structure determination and vibrational spectroscopy of 2-aminopyrimidinium hydrogen trioxofluorophosphate and bis(2-aminopyrimidinium) trioxofluorophosphate

Popis výsledku v původním jazyce

Two single-crystal X-ray structure determinations of 2-aminopyrimidinium hydrogen tri oxofluorophosphate, (C4H6N3)+·(HFO3P)−, (I), and bis(2-aminopyrimidinium) trioxofluorophosphate, 2(C4H6N3)+·(FO3P)2−, (II), as well as their vibration spectra (FTIR on powder samples and the Raman spectra on unoriented single crystals) with a detailed assignment of vibrational modes are reported. The structure (I) consists of one independent 2-aminopyrimidinium cation and one hydrogen trioxofluorophosphate anion, while (II) consists of two symmetry independent 2-aminopyrimidinium cations and one trioxofluorophosphate anion. In (I), there is an O-H···O hydrogen bond of a moderate strength. A pair of these hydrogen bonds is situated about the symmetry centre and involved in the graph set motif R22(8). There are also N-H···O hydrogen bonds of a moderate strength, which are present in both structures while being involved in the graph set motifs R22(8), too. In addition, the N-H···O hydrogen bonds form R34(10) graph set motifs in (II). The latter motifs form ribbons which propagate parallel to the unit-cell axis a. In both structures, there are present π···π-electron ring interactions into which the primary amine groups are involved. In both structures, there are also present weak C-H···N hydrogen bonds with participation of the non-protonated ring N-atoms. The fluorine participates in the C-H···F hydrogen bonds in both title structures. The P-F distances are normal in both anions. The structure (I) differs from the known structure of 2-aminopyrimidinium hydrogen phosphite, the compositional isomer, though the main hydrogen bonds show similar geometry in both structures. The crystal of (I) was twinned.

Název v anglickém jazyce

Single crystal X-Ray structure determination and vibrational spectroscopy of 2-aminopyrimidinium hydrogen trioxofluorophosphate and bis(2-aminopyrimidinium) trioxofluorophosphate

Popis výsledku anglicky

Two single-crystal X-ray structure determinations of 2-aminopyrimidinium hydrogen tri oxofluorophosphate, (C4H6N3)+·(HFO3P)−, (I), and bis(2-aminopyrimidinium) trioxofluorophosphate, 2(C4H6N3)+·(FO3P)2−, (II), as well as their vibration spectra (FTIR on powder samples and the Raman spectra on unoriented single crystals) with a detailed assignment of vibrational modes are reported. The structure (I) consists of one independent 2-aminopyrimidinium cation and one hydrogen trioxofluorophosphate anion, while (II) consists of two symmetry independent 2-aminopyrimidinium cations and one trioxofluorophosphate anion. In (I), there is an O-H···O hydrogen bond of a moderate strength. A pair of these hydrogen bonds is situated about the symmetry centre and involved in the graph set motif R22(8). There are also N-H···O hydrogen bonds of a moderate strength, which are present in both structures while being involved in the graph set motifs R22(8), too. In addition, the N-H···O hydrogen bonds form R34(10) graph set motifs in (II). The latter motifs form ribbons which propagate parallel to the unit-cell axis a. In both structures, there are present π···π-electron ring interactions into which the primary amine groups are involved. In both structures, there are also present weak C-H···N hydrogen bonds with participation of the non-protonated ring N-atoms. The fluorine participates in the C-H···F hydrogen bonds in both title structures. The P-F distances are normal in both anions. The structure (I) differs from the known structure of 2-aminopyrimidinium hydrogen phosphite, the compositional isomer, though the main hydrogen bonds show similar geometry in both structures. The crystal of (I) was twinned.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10401 - Organic 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

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

Crystals

ISSN

2073-4352

e-ISSN

2073-4352

Svazek periodika

15

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

17

Strana od-do

952

Kód UT WoS článku

001623598700001

EID výsledku v databázi Scopus

2-s2.0-105022974866