Formyl torsion and cationic structure of gauche conformer in isobutanal by conformer-specific VUV-MATI spectroscopy and Franck-Condon fitting

2019 ◽  
Vol 151 (1) ◽  
pp. 014304 ◽  
Author(s):  
Yu Ran Lee ◽  
Kyeung Eun Kim ◽  
Myung Hwa Kim ◽  
Hong Lae Kim ◽  
Chan Ho Kwon
Keyword(s):  
Gauche Conformer ◽  
Mati Spectroscopy ◽  
Franck Condon

Studies of the First Electronically Excited State of 3-Fluoropyridine and its Ionic Structure by Means of REMPI, Two-Photon MATI, One-Photon VUV-MATI Spectroscopy and Franck-Condon Analysis

2021 ◽  
Author(s):  
Niklas Helle ◽  
Tim Raeker ◽  
Jürgen Grotemeyer
Keyword(s):  
Vacuum Ultraviolet ◽  
Ionic Structure ◽  
Two Photon ◽  
Electronically Excited State ◽  
Electronically Excited ◽  
Photon Ionization ◽  
Mati Spectroscopy ◽  
Franck Condon ◽  
Photon Resonance

3-Fluoropyridine (3-FP) has been investigated by means of two-photon resonance-enhanced multi photon ionization (REMPI), mass-analyzed threshold ionization (MATI) and one-photon vacuum-ultraviolet (VUV) MATI spectroscopy. The aim was the determination of...

Determination of the cationic conformational structure of tetrahydrothiophene by one-photon MATI spectroscopy and Franck–Condon fitting

2020 ◽  
Vol 22 (11) ◽  
pp. 6184-6191 ◽  
Author(s):  
Yu Ran Lee ◽  
Hong Lae Kim ◽  
Chan Ho Kwon
Keyword(s):  
Accurate Information ◽  
Conformational Structure ◽  
Conformational Interconversion ◽  
Mati Spectroscopy ◽  
Franck Condon

This study affords more accurate information regarding the pseudorotational PES describing the conformational interconversion of THT.

Investigation of the complex vibronic structure in the first excited and ionic ground state of 3-chloropyridine by means of REMPI and MATI spectroscopy and Franck-Condon analysis

2021 ◽  
Author(s):  
Niklas Helle ◽  
Tim Raeker ◽  
Jürgen Grotemeyer
Keyword(s):  
Ground State ◽  
Vibronic Structure ◽  
Threshold Ionization ◽  
Chlorine Substitution ◽  
Photon Ionization ◽  
Mati Spectroscopy ◽  
Franck Condon

3-Chloropyridine (3-CP) has been investigated by means of resonance-enhanced multi photon ionization (REMPI) and mass-analyzed threshold ionization (MATI) spectroscopy to elucidate the effect of m-chlorine substitution on the vibronic structure...

Determination of the highest occupied molecular orbital and cationic structure of 2-chloropyridine by one-photon VUV-MATI spectroscopy and Franck–Condon fitting

2020 ◽  
Vol 22 (36) ◽  
pp. 20858-20866 ◽  
Author(s):  
Yu Ran Lee ◽  
Nayoung Choi ◽  
Chan Ho Kwon
Keyword(s):  
Molecular Orbital ◽  
Chlorine Atom ◽  
Highest Occupied Molecular Orbital ◽  
Mati Spectroscopy ◽  
Franck Condon

Substitution of a chlorine atom for the H in pyridine alters the HOMO of the molecule, which ultimately affects the cationic structure.

Conformational potential energy surfaces and cationic structure of 3,4-dihydro-2H-pyran by VUV-MATI spectroscopy and Franck–Condon fitting

2020 ◽  
Vol 22 (47) ◽  
pp. 27673-27680
Author(s):  
Do Won Kang ◽  
Do Keun Yoon ◽  
Chan Ho Kwon
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Structural Similarity ◽  
Mati Spectroscopy ◽  
Energy Surfaces ◽  
Franck Condon ◽  
Ring Conformations

Ring conformations of 3,4-dihydro-2H-pyran (34DHP) have attracted considerable interest owing to their structural similarity to cyclohexene, an important molecule in stereochemistry.

scholarly journals Detailed analysis of the vibronic structure of phenetole in its first excited state and ionic ground state

2019 ◽  
Vol 25 (1) ◽  
pp. 142-156 ◽  
Author(s):  
Niklas Helle ◽  
Immo Hintelmann ◽  
Jürgen Grotemeyer
Keyword(s):  
Excited State ◽  
Ground State ◽  
Bending Vibration ◽  
Vibronic Structure ◽  
Td Dft ◽  
First Excited State ◽  
Electronically Excited ◽  
Mati Spectroscopy ◽  
Adiabatic Ionization Energy ◽  
Franck Condon

The vibronic structure of the first electronically excited state S1 and ionic ground state D0 of phenetole has been investigated by means of resonance enhanced multi photon ionization (REMPI) and mass analyzed threshold ionization (MATI) spectroscopy. The vibronic levels were assigned with the aid of quantum chemical calculations at the (TD)DFT level of theory and a multidimensional Franck-Condon approach. The S1 excitation energy of phenetole has been determined to be 36370 ± 4 cm−1 (4.5093 ± 0.0005 eV). The adiabatic ionization energy was determined to be 65665 ± 7 cm−1 (8.1415 ± 0.0008 eV). The vibronic structure has been analyzed whereby the in-plane bending vibration νbend shows high activity in the first excited state but is more pronounced in the ionic ground state. Moreover, a strong Duschinsky rotation effect can be observed for several D0←S1 transitions that causes violations of the Δv = 0 propensity rule.

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