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Title: Influences of the propyl group on the van der Waals structures of 4-propylaniline complexes with one and two argon atoms studied by electronic and cationic spectroscopy

Abstract

4-propylaniline complexes with one and two argon atoms formed in the molecular beam were studied in the first excited electronic state, S{sub 1}, using resonance enhanced two-photon ionization spectroscopy and in the cation ground state, D{sub 0}, using mass analyzed threshold ionization spectroscopy. The combination of electronic and cationic spectra of the clusters allows two conformations to be identified in both aniline-Ar{sub 1} and aniline-Ar{sub 2}, which are assigned to either the gauche configuration or anti-configuration of 4-propylaniline. The gauche isomer exhibits complex bands shifted 29 cm{sup −1} and 89 cm{sup −1} from the S{sub 1} origin bands and 83 cm{sup −1} and 148 cm{sup −1} from the ionization potential assigned to the Ar{sub 1} and Ar{sub 2} complexes, respectively. For the anti-rotamer, the corresponding shifts actually become nearly additive, 53 cm{sup −1} and 109 cm{sup −1} for the S{sub 1} origin bands, and 61 cm{sup −1} and 125 cm{sup −1} for the ionization potentials. Ab initio calculations provide insights into the influences of the propyl and amino groups on the positions of the argon atoms within the clusters. In addition, the binding energy of one argon with the gauche isomer of 4-propylaniline has been measured to be 550 ±more » 5 cm{sup −1} in the D{sub 0} state, 496 ± 5 cm{sup −1} in the S{sub 1} state, and 467 ± 5 cm{sup −1} in the neutral ground state, S{sub 0}.« less

Authors:
 [1];  [1]
  1. School of Basic Medical Sciences, Xinxiang Medical University, Xinxiang, Henan 453003 (China)
Publication Date:
OSTI Identifier:
22489728
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 3; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANILINE; ARGON; ATOMS; BINDING ENERGY; CATIONS; GROUND STATES; ISOMERS; MOLECULAR BEAMS; PHOTOIONIZATION; SPECTRA; SPECTROSCOPY; VAN DER WAALS FORCES

Citation Formats

Yang, Zhijun, Gu, Quanli, Department of Chemistry, University of Oklahoma, Norman, Oklahoma 73019, Trindle, Carl O., E-mail: cot@virginia.edu, and Knee, J. L., E-mail: jknee@wesleyan.edu. Influences of the propyl group on the van der Waals structures of 4-propylaniline complexes with one and two argon atoms studied by electronic and cationic spectroscopy. United States: N. p., 2015. Web. doi:10.1063/1.4927004.
Yang, Zhijun, Gu, Quanli, Department of Chemistry, University of Oklahoma, Norman, Oklahoma 73019, Trindle, Carl O., E-mail: cot@virginia.edu, & Knee, J. L., E-mail: jknee@wesleyan.edu. Influences of the propyl group on the van der Waals structures of 4-propylaniline complexes with one and two argon atoms studied by electronic and cationic spectroscopy. United States. https://doi.org/10.1063/1.4927004
Yang, Zhijun, Gu, Quanli, Department of Chemistry, University of Oklahoma, Norman, Oklahoma 73019, Trindle, Carl O., E-mail: cot@virginia.edu, and Knee, J. L., E-mail: jknee@wesleyan.edu. 2015. "Influences of the propyl group on the van der Waals structures of 4-propylaniline complexes with one and two argon atoms studied by electronic and cationic spectroscopy". United States. https://doi.org/10.1063/1.4927004.
@article{osti_22489728,
title = {Influences of the propyl group on the van der Waals structures of 4-propylaniline complexes with one and two argon atoms studied by electronic and cationic spectroscopy},
author = {Yang, Zhijun and Gu, Quanli and Department of Chemistry, University of Oklahoma, Norman, Oklahoma 73019 and Trindle, Carl O., E-mail: cot@virginia.edu and Knee, J. L., E-mail: jknee@wesleyan.edu},
abstractNote = {4-propylaniline complexes with one and two argon atoms formed in the molecular beam were studied in the first excited electronic state, S{sub 1}, using resonance enhanced two-photon ionization spectroscopy and in the cation ground state, D{sub 0}, using mass analyzed threshold ionization spectroscopy. The combination of electronic and cationic spectra of the clusters allows two conformations to be identified in both aniline-Ar{sub 1} and aniline-Ar{sub 2}, which are assigned to either the gauche configuration or anti-configuration of 4-propylaniline. The gauche isomer exhibits complex bands shifted 29 cm{sup −1} and 89 cm{sup −1} from the S{sub 1} origin bands and 83 cm{sup −1} and 148 cm{sup −1} from the ionization potential assigned to the Ar{sub 1} and Ar{sub 2} complexes, respectively. For the anti-rotamer, the corresponding shifts actually become nearly additive, 53 cm{sup −1} and 109 cm{sup −1} for the S{sub 1} origin bands, and 61 cm{sup −1} and 125 cm{sup −1} for the ionization potentials. Ab initio calculations provide insights into the influences of the propyl and amino groups on the positions of the argon atoms within the clusters. In addition, the binding energy of one argon with the gauche isomer of 4-propylaniline has been measured to be 550 ± 5 cm{sup −1} in the D{sub 0} state, 496 ± 5 cm{sup −1} in the S{sub 1} state, and 467 ± 5 cm{sup −1} in the neutral ground state, S{sub 0}.},
doi = {10.1063/1.4927004},
url = {https://www.osti.gov/biblio/22489728}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 3,
volume = 143,
place = {United States},
year = {Tue Jul 21 00:00:00 EDT 2015},
month = {Tue Jul 21 00:00:00 EDT 2015}
}