NDLI: Jet-Cooled Phosphorescence Excitation Spectrum of the T1(n,π*) ← S0 Transition of 4H-Pyran-4-one.

Please wait, while we are loading the content...

Jet-Cooled Phosphorescence Excitation Spectrum of the T₁(n,π*) ← S₀ Transition of 4H-Pyran-4-one.

Content Provider	Europe PMC
Author	Parsons, Sean W. Hucek, Devon G. Mishra, Piyush Plusquellic, David F. Zwier, Timothy S. Drucker, Stephen
Copyright Year	2023
Abstract	The 4H-pyran-4-one (4PN) molecule isa cyclicconjugated enone with spectroscopically accessible singlet and triplet(n,π)excited states. Vibronic spectra of 4PN provide a stringenttest of electronic-structure calculations, through comparison of predictedvs measured vibrational frequencies in the excited state. We reporthere the T1(n,π) ← S0 phosphorescenceexcitation spectrum of 4PN, recorded under the cooling conditionsof a supersonic free-jet expansion. The jet cooling has eliminatedcongestion appearing in previous room-temperature measurements ofthe T1 ← S0 band system and has enabledus to determine precise fundamental frequencies for seven vibrationalmodes of the molecule in its T1(n,π) state. We havealso analyzed the rotational contour of the 000 band, obtaining experimentalvalues for spin–spin and spin-rotation constants of the T1(n,π) state. We used the experimental results to testpredictions from two commonly used computational methods, equation-of-motionexcitation energies with dynamical correlation incorporated at thelevel of coupled cluster singles doubles (EOM-EE-CCSD) and time-dependentdensity functional theory (TDDFT). We find that each method predictsharmonic frequencies within a few percent of observed fundamentals,for in-plane vibrational modes. However, for out-of-plane modes, eachmethod has specific liabilities that result in frequency errors onthe order of 20–30%. The calculations have helped to identifya perturbation from the T2(π,π) state thatleads to unexpected features observed in the T1(n,π)← S0 origin band rotational contour.
Related Links	https://europepmc.org/backend/ptpmcrender.fcgi?accid=PMC10150392&blobtype=pdf
ISSN	10895639
Journal	The Journal of Physical Chemistry. a [J Phys Chem A]
Volume Number	127
DOI	10.1021/acs.jpca.3c01059
PubMed Central reference number	PMC10150392
Issue Number	16
PubMed reference number	37067071
e-ISSN	15205215
Language	English
Publisher	American Chemical Society
Publisher Date	2023-04-17
Access Restriction	Open
Rights License	Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). © 2023 The Authors. Published by American Chemical Society
Content Type	Text
Resource Type	Article
Subject	Medicine Physical and Theoretical Chemistry

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Fluorescence excitation and UV–UV double-resonance spectroscopy of the S₀ → S₁(L_b) transition of 1,6-methano[10]annulene cooled in a supersonic jet

Synthesis of Some Aldoxime Derivatives of 4H-Pyran-4-ones

Excitation Spectra of the Jet-Cooled 4-Phenylbenzyl and 4-(4′-Methylphenyl)benzyl Radicals

Cavity Ringdown Spectrum of the $T_{1}(n,π*)$ ← $S_{0}$ Transition of $4-Cyclopentene-1,3-dione^{†}$

Observation of Vibronic Emission Spectrum of Jet-Cooled 3,5-Difluorobenzyl Radical

Silica-bonded N-propylpiperazine sodium n-propionate as an efficient recyclable catalyst for one-pot synthesis of 2-amino-4-aryl-4H,8H-6-methyl-8-oxo-pyrano[3,2-b]pyran derivatives

Spectroscopic Evidence of Jet-Cooled o-Chloro-α-Methylbenzyl Radical in Corona Excitation

Methyl Substitution Effect on the Jet-Cooled Laser-Induced Fluorescence Spectrum of Cyclohexoxy Radical

Competitive Role of $CH_{4}–CH_{4}$ and CH−π Interactions in $C_{6}H_{6}–(CH_{4})_{n}$ Aggregates: The Transition from Dimer to Cluster Features

Jet-Cooled Phosphorescence Excitation Spectrum of the T₁(n,π*) ← S₀ Transition of 4H-Pyran-4-one.

Similar Documents

Fluorescence excitation and UV–UV double-resonance spectroscopy of the S0 → S1(Lb) transition of 1,6-methano[10]annulene cooled in a supersonic jet

Synthesis of Some Aldoxime Derivatives of 4H-Pyran-4-ones

Excitation Spectra of the Jet-Cooled 4-Phenylbenzyl and 4-(4′-Methylphenyl)benzyl Radicals

Cavity Ringdown Spectrum of the $T_{1}(n,π*)$ ← $S_{0}$ Transition of $4-Cyclopentene-1,3-dione^{†}$

Observation of Vibronic Emission Spectrum of Jet-Cooled 3,5-Difluorobenzyl Radical

Silica-bonded N-propylpiperazine sodium n-propionate as an efficient recyclable catalyst for one-pot synthesis of 2-amino-4-aryl-4H,8H-6-methyl-8-oxo-pyrano[3,2-b]pyran derivatives

Spectroscopic Evidence of Jet-Cooled o-Chloro-α-Methylbenzyl Radical in Corona Excitation

Methyl Substitution Effect on the Jet-Cooled Laser-Induced Fluorescence Spectrum of Cyclohexoxy Radical

Competitive Role of $CH_{4}–CH_{4}$ and CH−π Interactions in $C_{6}H_{6}–(CH_{4})_{n}$ Aggregates: The Transition from Dimer to Cluster Features

Jet-Cooled Phosphorescence Excitation Spectrum of the T1(n,π*) ← S0 Transition of 4H-Pyran-4-one.

Fluorescence excitation and UV–UV double-resonance spectroscopy of the S₀ → S₁(L_b) transition of 1,6-methano[10]annulene cooled in a supersonic jet

Jet-Cooled Phosphorescence Excitation Spectrum of the T₁(n,π*) ← S₀ Transition of 4H-Pyran-4-one.