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Effect of intramolecular conjugation on the primary fragmentation in EI mass spectrum of 2-allenylthio-1H-pyrrole derivative

Vera Vladilenovna Belyaeva 1
Vera Vladilenovna Belyaeva
, 
Lyudmila Vasil'evna Klyba 1
Lyudmila Vasil'evna Klyba
10.1016/j.mencom.2024.01.044
Published 2023-12-25
Communication , Volume 34, Issue 1, 142-144
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Belyaeva V. V., Klyba L. V. Effect of intramolecular conjugation on the primary fragmentation in EI mass spectrum of 2-allenylthio-1H-pyrrole derivative // Mendeleev Communications. 2023. Vol. 34. No. 1. pp. 142-144.
GOST all authors (up to 50) Copy
Belyaeva V. V., Klyba L. V. Effect of intramolecular conjugation on the primary fragmentation in EI mass spectrum of 2-allenylthio-1H-pyrrole derivative // Mendeleev Communications. 2023. Vol. 34. No. 1. pp. 142-144.
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TY - JOUR
DO - 10.1016/j.mencom.2024.01.044
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.01.044
TI - Effect of intramolecular conjugation on the primary fragmentation in EI mass spectrum of 2-allenylthio-1H-pyrrole derivative
T2 - Mendeleev Communications
AU - Belyaeva, Vera Vladilenovna
AU - Klyba, Lyudmila Vasil'evna
PY - 2023
DA - 2023/12/25
PB - Mendeleev Communications
SP - 142-144
IS - 1
VL - 34
ER -
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@article{2023_Belyaeva,
author = {Vera Vladilenovna Belyaeva and Lyudmila Vasil'evna Klyba},
title = {Effect of intramolecular conjugation on the primary fragmentation in EI mass spectrum of 2-allenylthio-1H-pyrrole derivative},
journal = {Mendeleev Communications},
year = {2023},
volume = {34},
publisher = {Mendeleev Communications},
month = {Dec},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.01.044},
number = {1},
pages = {142--144},
doi = {10.1016/j.mencom.2024.01.044}
}
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Belyaeva, Vera Vladilenovna, and Lyudmila Vasil'evna Klyba. “Effect of intramolecular conjugation on the primary fragmentation in EI mass spectrum of 2-allenylthio-1H-pyrrole derivative.” Mendeleev Communications, vol. 34, no. 1, Dec. 2023, pp. 142-144. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.01.044.
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Abstract

The anomalous primary fragmentation (no C–S bond cleavage) in the electron-ionization (70 eV) mass spectrum of 1-isopropyl-3-methoxy-2-(propa-1,2-dien-1-ylthio)-1H- pyrrole is considered in terms of intramolecular electronic effect. The calculation of the geometry (B3PW91/6-311G**) and the study of electron density delocalization (NBO) revealed the effect of electron density transfer LpS → π* (from the lone pair of sulfur atom to the π-system of allene double bond) on primary fragmentation pathways.

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