Gas phase H+, H3O+ and NH4+ affinities of oxygen-bearing volatile organic compounds. DFT calculations for soft chemical ionisation mass spectrometry

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F23%3A00578226" target="_blank" >RIV/61388955:_____/23:00578226 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/23:10476009

Výsledek na webu

<a href="https://hdl.handle.net/11104/0347251" target="_blank" >https://hdl.handle.net/11104/0347251</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d3cp03604a" target="_blank" >10.1039/d3cp03604a</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Gas phase H+, H3O+ and NH4+ affinities of oxygen-bearing volatile organic compounds. DFT calculations for soft chemical ionisation mass spectrometry

Popis výsledku v původním jazyce

Quantum chemistry calculations were performed using the density functional theory, DFT, to understand the structures and energetics of organic ions relevant to gas phase ion chemistry in soft chemical ionisation mass spectrometry analytical methods. Geometries of a range of neutral volatile organic compound molecules and ions resulting from protonation, the addition of H3O+ and the addition of NH4+ were optimised using the B3LYP hybrid DFT method. Then, the total energies and the normal mode vibrational frequencies were determined, and the total enthalpies of the neutral molecules and ions were calculated for the standard temperature and pressure. The calculations were performed for several feasible structures of each of the ions. The proton affinities of several benchmark molecules agree with the accepted values within ±4 kJ mol−1, indicating that B3LYP/6-311++G(d,p) provides chemical accuracy for oxygen-containing volatile organic compounds. It was also found that the binding energies of H3O+ and NH4+ to molecules correlate with their proton affinities. The results contribute to the understanding of ligand switching ion-molecule reactions important for secondary electrospray ionisation, SESI, and selected ion flow tube, SIFT, mass spectrometries.

Název v anglickém jazyce

Gas phase H+, H3O+ and NH4+ affinities of oxygen-bearing volatile organic compounds. DFT calculations for soft chemical ionisation mass spectrometry

Popis výsledku anglicky

Quantum chemistry calculations were performed using the density functional theory, DFT, to understand the structures and energetics of organic ions relevant to gas phase ion chemistry in soft chemical ionisation mass spectrometry analytical methods. Geometries of a range of neutral volatile organic compound molecules and ions resulting from protonation, the addition of H3O+ and the addition of NH4+ were optimised using the B3LYP hybrid DFT method. Then, the total energies and the normal mode vibrational frequencies were determined, and the total enthalpies of the neutral molecules and ions were calculated for the standard temperature and pressure. The calculations were performed for several feasible structures of each of the ions. The proton affinities of several benchmark molecules agree with the accepted values within ±4 kJ mol−1, indicating that B3LYP/6-311++G(d,p) provides chemical accuracy for oxygen-containing volatile organic compounds. It was also found that the binding energies of H3O+ and NH4+ to molecules correlate with their proton affinities. The results contribute to the understanding of ligand switching ion-molecule reactions important for secondary electrospray ionisation, SESI, and selected ion flow tube, SIFT, mass spectrometries.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA21-25486S" target="_blank" >GA21-25486S: Hmotnostní spektrometrie v proudové a driftové trubici s vybranými ionty s negativními ionty a dusíkem jako nosným plynem</a><br>

Návaznosti

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

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Svazek periodika

25

Číslo periodika v rámci svazku

44

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

6

Strana od-do

30343-30348

Kód UT WoS článku

001098136600001

EID výsledku v databázi Scopus

2-s2.0-85176136559