Next Article in Journal
Acute Pediatric Health Risks from Elastomer Thermolysis—PAH Emission Scenarios at School Receptors Following an Industrial Tire Fire
Previous Article in Journal
Organic Sunscreens—Biological Activity from an Enzymatic Perspective
Previous Article in Special Issue
Molecular Dynamics Investigation of Adhesion Mechanisms at the Asphalt-Defective Aggregate Interface: Chloride Erosion, Temperature Effects, and Ion Diffusion Analysis
 
 
Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
Journals
Molecules
Volume 31
Issue 10
10.3390/molecules31101658
molecules-logo
Submit to this Journal Review for this Journal Propose a Special Issue
► Article Menu

Article Menu

share Share announcement Help format_quote Cite question_answer Discuss in SciProfiles
first_page
settings
Order Article Reprints
Font Type:
Arial Georgia Verdana
Font Size:
Aa Aa Aa
Line Spacing:
Column Width:
Background:
This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

Vibronic and Cation Spectra of Cyclopropylbenzene Conformer

by
Zefeng Hua
*,†,
Xiaokang Ma
†,
Zhixie Wang
,
Yiwen Xie
,
Kunwu Shen
,
Jing Zhou
,
Zhongfa Sun
,
Xinyan Yang
,
Zhengbo Qin
* and
Xianfeng Zheng
*
Anhui Province Key Laboratory for Control and Applications of Optoelectronic Information Materials, School of Physics and Electronic Information, Anhui Normal University, Wuhu 241002, China
*
Authors to whom correspondence should be addressed.
†
These authors contributed equally to this work.
Molecules 2026, 31(10), 1658; https://doi.org/10.3390/molecules31101658
Submission received: 15 April 2026 / Revised: 9 May 2026 / Accepted: 12 May 2026 / Published: 14 May 2026
(This article belongs to the Special Issue 30th Anniversary of Molecules—Recent Advances in Physical Chemistry)
Versions Notes

Abstract

The vibronic spectra of the first excited singlet state (S1) and the cation spectra of the ground state of the cation (D0) of jet-cooled cyclopropylbenzene (CPB) were investigated using resonance-enhanced multiphoton ionization (REMPI) and photoelectron velocity-map imaging techniques, respectively. The vibronic spectra indicated the existence of only the bisected conformer, a finding corroborated by quantum chemical calculations. The S0 → S1 electronic transition originated at 36,858.5 cm−1, with an adiabatic ionization energy of 66,846 ± 15 cm−1. Vibrational levels in both states were assigned with the assistance of theoretical geometry optimization and frequency calculations. These experimental spectra and theoretical calculations provided valuable insights into the structural and vibrational characteristics of CPB in its excited and cationic states.
Keywords: multiphoton ionization; photoelectron imaging; vibrational assignment; cyclopropylbenzene (CPB) multiphoton ionization; photoelectron imaging; vibrational assignment; cyclopropylbenzene (CPB)

Share and Cite

MDPI and ACS Style

Hua, Z.; Ma, X.; Wang, Z.; Xie, Y.; Shen, K.; Zhou, J.; Sun, Z.; Yang, X.; Qin, Z.; Zheng, X. Vibronic and Cation Spectra of Cyclopropylbenzene Conformer. Molecules 2026, 31, 1658. https://doi.org/10.3390/molecules31101658

AMA Style

Hua Z, Ma X, Wang Z, Xie Y, Shen K, Zhou J, Sun Z, Yang X, Qin Z, Zheng X. Vibronic and Cation Spectra of Cyclopropylbenzene Conformer. Molecules. 2026; 31(10):1658. https://doi.org/10.3390/molecules31101658

Chicago/Turabian Style

Hua, Zefeng, Xiaokang Ma, Zhixie Wang, Yiwen Xie, Kunwu Shen, Jing Zhou, Zhongfa Sun, Xinyan Yang, Zhengbo Qin, and Xianfeng Zheng. 2026. "Vibronic and Cation Spectra of Cyclopropylbenzene Conformer" Molecules 31, no. 10: 1658. https://doi.org/10.3390/molecules31101658

APA Style

Hua, Z., Ma, X., Wang, Z., Xie, Y., Shen, K., Zhou, J., Sun, Z., Yang, X., Qin, Z., & Zheng, X. (2026). Vibronic and Cation Spectra of Cyclopropylbenzene Conformer. Molecules, 31(10), 1658. https://doi.org/10.3390/molecules31101658

Article Metrics

Back to TopTop