Why is Benzene Unique? Screening Magnetic Properties of C6H6
Isomers

J 2018

Why is Benzene Unique? Screening Magnetic Properties of C6H6 Isomers

JANDA, Tomáš a Cina FOROUTANNEJAD

Základní údaje

Originální název

Why is Benzene Unique? Screening Magnetic Properties of C6H6 Isomers

Autoři

JANDA, Tomáš a Cina FOROUTANNEJAD

Vydání

ChemPhysChem, WEINHEIM, Wiley, 2018, 1439-4235

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Německo

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 3.077

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14740/18:00104280

Organizační jednotka

Středoevropský technologický institut

Klíčová slova anglicky

Potential energy surface scan; Aromaticity; Electronic energy; Magnetizability

Štítky

14313010, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 13. 3. 2019 17:38, Mgr. Pavla Foltynová, Ph.D.

Anotace

V originále

Magnetic properties are commonly used to identify new aromatic molecules because it is generally believed that magnetization and energetic stability are correlated. To verify the potential correlation between the energy and magnetic response properties, we examined a set of 198 isomers of C6H6. The energy and magnetic properties of these molecules can be directly compared with no need to invoke any arbitrary reference state because the studied systems are all isomers. Benzene is the global minimum on the potential energy surface of C6H6, 35kcalmol(-1) lower in energy than the second most stable isomer, fulvene. Unlike its electronic energy, isotropic magnetizability of benzene is slightly lower than the average magnetizability of its isomers. Altogether, 44 isomers of C6H6 were identified to have more negative magnetic susceptibility than benzene but were between 67.0 to 168.6kcalmol(-1) higher in energy than benzene. However, benzene is unique in two ways. Analyzing the paramagnetic contribution to the magnetic susceptibility as originally suggested by Bilde and Hansen (Mol. Phys., 1997, 92, 237) revealed that 53molecules have lower paramagnetic susceptibility than benzene but among monocyclic systems benzene has the least paramagnetic susceptibility. Furthermore, benzene has the largest out-of-plane magnetic susceptibility that originates from the strongest ring current among all studied species.

Návaznosti

LM2015085, projekt VaV

Název: CERIT Scientific Cloud (Akronym: CERIT-SC)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CERIT Scientific Cloud

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

Citovat

JANDA, Tomáš a Cina FOROUTANNEJAD. Why is Benzene Unique? Screening Magnetic Properties of C6H6 Isomers. ChemPhysChem. WEINHEIM: Wiley, 2018, roč. 19, č. 18, s. 2357-2363. ISSN 1439-4235. Dostupné z: https://doi.org/10.1002/cphc.201800364.

@article{1458836,
   author = {Janda, Tomáš and Foroutannejad, Cina},
   article_location = {WEINHEIM},
   article_number = {18},
   doi = {https://doi.org/10.1002/cphc.201800364},
   keywords = {Potential energy surface scan; Aromaticity; Electronic energy; Magnetizability},
   language = {eng},
   issn = {1439-4235},
   journal = {ChemPhysChem},
   title = {Why is Benzene Unique? Screening Magnetic Properties of C6H6 Isomers},
   url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201800364},
   volume = {19},
   year = {2018}
}

TY  - JOUR
ID  - 1458836
AU  - Janda, Tomáš - Foroutannejad, Cina
PY  - 2018
TI  - Why is Benzene Unique? Screening Magnetic Properties of C6H6 Isomers
JF  - ChemPhysChem
VL  - 19
IS  - 18
SP  - 2357-2363
EP  - 2357-2363
PB  - Wiley
SN  - 14394235
KW  - Potential energy surface scan
KW  - Aromaticity
KW  - Electronic energy
KW  - Magnetizability
UR  - https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201800364
L2  - https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201800364
N2  - Magnetic properties are commonly used to identify new aromatic molecules because it is generally believed that magnetization and energetic stability are correlated. To verify the potential correlation between the energy and magnetic response properties, we examined a set of 198 isomers of C6H6. The energy and magnetic properties of these molecules can be directly compared with no need to invoke any arbitrary reference state because the studied systems are all isomers. Benzene is the global minimum on the potential energy surface of C6H6, 35kcalmol(-1) lower in energy than the second most stable isomer, fulvene. Unlike its electronic energy, isotropic magnetizability of benzene is slightly lower than the average magnetizability of its isomers. Altogether, 44 isomers of C6H6 were identified to have more negative magnetic susceptibility than benzene but were between 67.0 to 168.6kcalmol(-1) higher in energy than benzene. However, benzene is unique in two ways. Analyzing the paramagnetic contribution to the magnetic susceptibility as originally suggested by Bilde and Hansen (Mol. Phys., 1997, 92, 237) revealed that 53molecules have lower paramagnetic susceptibility than benzene but among monocyclic systems benzene has the least paramagnetic susceptibility. Furthermore, benzene has the largest out-of-plane magnetic susceptibility that originates from the strongest ring current among all studied species.
ER  -

JANDA, Tomáš a Cina FOROUTANNEJAD. Why is Benzene Unique? Screening Magnetic Properties of C6H6 Isomers. \textit{ChemPhysChem}. WEINHEIM: Wiley, 2018, roč.~19, č.~18, s.~2357-2363. ISSN~1439-4235. Dostupné z: https://doi.org/10.1002/cphc.201800364.

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