Gas-phase equilibrium molecular structures and ab initio thermochemistry of anthracene and rubrene

Literature Information

Publication Date 2022-11-21
DOI 10.1039/D2CP04215K
Impact Factor 3.676
Authors

Arseniy A. Otlyotov, Ivan Yu. Kurochkin, Pia C. Trapp, Jan-Hendrik Lamm, Georgiy V. Girichev, Norbert W. Mitzel


View Original

Abstract

Semi-experimental gas-phase structures of anthracene and rubrene (5,6,11,12-tetraphenyltetracene) were determined by means of gas electron diffraction (GED). The use of the flexible restraints in the refinement of the GED data successfully resolves non-equivalent C–C bond lengths. The tetracene core of an isolated rubrene molecule was found to exhibit a twist distortion of about 18°; this is less than DFT calculations predict (30–40°). The modified Feller–Peterson–Dixon method in conjunction with high-level DLPNO-CCSD(T) calculations was employed to resolve the discrepancy between the available experimental gas-phase enthalpies of formation for rubrene. The theoretical value of meets its recent experimental counterpart (765.6 ± 8.4 kJ mol−1) and is in strong disagreement with the previous estimation (882 kJ mol−1).

Related Literature

Back cover

Other

DOI: 10.1039/NP99108BX015

Back cover

Other

DOI: 10.1039/NP99512BX004

Back cover

Other

DOI: 10.1039/NP99209BX003

Contents pages

Other

DOI: 10.1039/NP99310FP007

Back matter

Other

DOI: 10.1039/NP99512BP005

Back matter

Other

DOI: 10.1039/NP99310BP013

Back cover

Other

DOI: 10.1039/NP99007BX003

Front cover

Other

DOI: 10.1039/NP99007FX005

Front cover

Other

DOI: 10.1039/NP99108FX021

Back matter

Other

DOI: 10.1039/NP99209BP029

You might also like

Compound Q&A

What industries use 4-(4-tert-Butylphenyl)-1H-pyrazol-3-amine (CAS: 1015845-73-4)?

4-(4-tert-Butylphenyl)-1H-pyrazol-3-amine finds applications in various industri...

1015845-73-44-(4-tert-Butylpheny...
Compound Q&A

What industries use H3TATAB (CAS: 63557-10-8)?

H3TATAB is used in the pharmaceutical industry for the synthesis of certain orga...

63557-10-8H3TATAB
Compound Q&A

What are the main uses of 1-Ethyl-3-fluorobenzene (CAS: 696-39-9)?

1-Ethyl-3-fluorobenzene (CAS: 696-39-9) is primarily used as a precursor in the ...

696-39-91-Ethyl-3-fluorobenz...
Compound Q&A

What are the main uses of 1-(tert-Butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CAS: 851484-94-1)?

1-(tert-Butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is prim...

851484-94-11-(tert-Butoxycarbon...
Compound Q&A

What are the physical and chemical properties of 1-Cyclobutyl-4-piperidinone (CAS: 359880-05-0)?

1-Cyclobutyl-4-piperidinone (CAS: 359880-05-0) is a colorless or white crystalli...

359880-05-01-Cyclobutyl-4-piper...
Compound Q&A

What is Pyridine-2,6-dicarboxylic acid mono-tert-butyl ester (CAS: 575433-76-0)?

Pyridine-2,6-dicarboxylic acid mono-tert-butyl ester (CAS: 575433-76-0) is a che...

575433-76-0Pyridine-2,6-dicarbo...
Compound Q&A

What is the market or research trend for 2,3-Difluorophenylalanine (CAS: 236754-62-4)?

The market for 2,3-Difluorophenylalanine (CAS: 236754-62-4) is growing with incr...

236754-62-42,3-Difluorophenylal...
Compound Q&A

How is (2-Hydroxy-1-naphthyl)boronic acid (CAS: 898257-48-2) typically synthesized?

(2-Hydroxy-1-naphthyl)boronic acid can be synthesized through the reduction of 2...

898257-48-2(2-Hydroxy-1-naphthy...
1315351-28-0tert-Butyl (5-bromo-...
Compound Q&A

Are there alternatives to 5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-D-glucopyranoside (CAS: 19833-12-6) in synthesis?

While 5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-D-gluc...

19833-12-65,7-Dihydroxy-4-oxo-...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.