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

Result code in 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>

Alternative codes found

RIV/00216208:11320/23:10476009

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

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

10403 - Physical chemistry

Project

<a href="/en/project/GA21-25486S" target="_blank" >GA21-25486S: Selected ion flow drift tube mass spectrometry with negative ions and nitrogen carrier gas</a><br>

Continuities

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

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Volume of the periodical

25

Issue of the periodical within the volume

44

Country of publishing house

GB - UNITED KINGDOM

Number of pages

6

Pages from-to

30343-30348

UT code for WoS article

001098136600001

EID of the result in the Scopus database

2-s2.0-85176136559