PMID- 35930010
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20220824
IS  - 1520-5215 (Electronic)
IS  - 1089-5639 (Print)
IS  - 1089-5639 (Linking)
VI  - 126
IP  - 32
DP  - 2022 Aug 18
TI  - In Vitro and In Silico Vibrational-Rotational Spectroscopic Characterization of 
      the Next-Generation Refrigerant HFO-1123.
PG  - 5328-5342
LID - 10.1021/acs.jpca.2c04680 [doi]
AB  - Very short-lived substances have recently been proposed as replacements for 
      hydrofluorocarbons (HFCs), in turn being used in place of ozone-depleting 
      substances, in refrigerant applications. In this respect, hydro-fluoro-olefins 
      (HFOs) are attracting particular interest because, due to their reduced global 
      warming potential, they are supposed to be environmentally friendlier. 
      Notwithstanding this feature, they represent a new class of compounds whose 
      spectroscopic properties and reactivity need to be characterized to allow their 
      atmospheric monitoring and to understand their environmental fate. In the present 
      work, the structural, vibrational, and ro-vibrational properties of 
      trifluorothene (HFO-1123, F(2)C = CHF) are studied by state-of-the-art quantum 
      chemical calculations. The equilibrium molecular structure has an expected error 
      within 2 mA and 0.2 degrees  for bond lengths and angles, respectively. This represents 
      the first step toward the computation of highly accurate rotational constants for 
      both the ground and first excited fundamental vibrational levels, which reproduce 
      the available experimental data well within 0.1%. Centrifugal distortion 
      parameters and vibrational-rotational coupling terms are computed as well and 
      used to solve some conflicting experimental results. Simulation of the 
      vibrational transition frequencies and intensities beyond the double harmonic 
      approximation and up to three quanta of vibrational excitation provides insights 
      into the couplings ruling the vibrational dynamics and guides the 
      characterization of the gas-phase infrared spectrum experimentally recorded in 
      the range of 200-5000 cm(-1). The full characterization of the IR features is 
      completed with the experimental determination of the absorption cross sections 
      over the 400-5000 cm(-1) region from which the radiative forcing and global 
      warming potential of HFO-1123 are derived.
FAU - Tasinato, Nicola
AU  - Tasinato N
AUID- ORCID: 0000-0003-1755-7238
AD  - Scuola Normale Superiore, SMART Laboratory, Piazza dei Cavalieri 7, I-56126 Pisa, 
      Italy.
FAU - Pietropolli Charmet, Andrea
AU  - Pietropolli Charmet A
AUID- ORCID: 0000-0002-1490-5754
AD  - Dipartimento di Scienze Molecolari e Nanosistemi, Universita Ca' Foscari Venezia, 
      Via Torino 155, I-30172 Mestre, Italy.
FAU - Ceselin, Giorgia
AU  - Ceselin G
AD  - Scuola Normale Superiore, SMART Laboratory, Piazza dei Cavalieri 7, I-56126 Pisa, 
      Italy.
FAU - Salta, Zoi
AU  - Salta Z
AUID- ORCID: 0000-0002-7826-0182
AD  - Scuola Normale Superiore, SMART Laboratory, Piazza dei Cavalieri 7, I-56126 Pisa, 
      Italy.
FAU - Stoppa, Paolo
AU  - Stoppa P
AD  - Dipartimento di Scienze Molecolari e Nanosistemi, Universita Ca' Foscari Venezia, 
      Via Torino 155, I-30172 Mestre, Italy.
LA  - eng
PT  - Journal Article
DEP - 20220805
PL  - United States
TA  - J Phys Chem A
JT  - The journal of physical chemistry. A
JID - 9890903
SB  - IM
PMC - PMC9393866
COIS- The authors declare no competing financial interest.
EDAT- 2022/08/06 06:00
MHDA- 2022/08/06 06:01
PMCR- 2022/08/22
CRDT- 2022/08/05 11:12
PHST- 2022/08/06 06:00 [pubmed]
PHST- 2022/08/06 06:01 [medline]
PHST- 2022/08/05 11:12 [entrez]
PHST- 2022/08/22 00:00 [pmc-release]
AID - 10.1021/acs.jpca.2c04680 [doi]
PST - ppublish
SO  - J Phys Chem A. 2022 Aug 18;126(32):5328-5342. doi: 10.1021/acs.jpca.2c04680. Epub 
      2022 Aug 5.