pISSN : 1017-2548 / eISSN : 2234-8530
About JKCS
Journal of the Korean Chemical Society has been published since 1949 as the official research journal of the Korean Chemical Society. It is now published bimonthly.
Journal of the Korean Chemical Society accepts creative research papers in all fields of pure and applied chemistry including chemical education written by in Korean and English. All submitted manuscripts are peer-reviewed.
- Physical Chemistry
- Inorganic Chemistry
- Analytical Chemistry
- Organic Chemistry
- Biochemistry
- Macromolecular Chemistry
- Industrial Chemistry
- Materials Chemistry
- Chemical Education
Latest Publication (Vol. 69, No. 2, Apr. 2025)
DFT Screening on the Geometries and Electronic Properties of Organic Mixed-Valence Systems: Impact of Exchange-Correlation Functionals
Kyu Cheol Cho Ji Hoon Park Youn K. Kang
This work evaluates the performance of 26 exchange-correlation functionals across three Robin-Day class II/III borderline organic mixed-valence (MV) systems (TBQ, HBQ, and DphD) focusing on geometries, redox potentials, IVCT excitation energies, and electronic couplings (H ). Calculated geometries demonstrated a tendency for most functionals to favor delocalized structures even for systems experimentally classified as class II or borderline class II/III. BMK-D3 exhibited most reliable performance of planar and linear systems but fails to reproduce π-stacked system. Global hybrid functionals with moderate exact exchange (27%–54%) provided superior redox potential predictions, with M06-D3 being the most reliable. Functionals with high exact exchange ( 54%) often predicted potential inversion, limiting their utility for MV systems. For IVCT excitation energies, low-to-moderate exact exchange (15–35%) functionals, such as M06-D3 and mPW1PW91, were most accurate. These findings highlight the importance of functional selection in modeling MV systems and position M06-D3 as a versatile choice for balancing accuracy across properties.
Theoretical Studies of the Low-lying Excited Electronic States and Transition Energies of Naphthol Sulfonate Derivatives
Byeong-Seo Cheong
The low-lying excited states of 2-naphthol and its sulfonate derivatives have been investigated by ab initio and DFT computational methods. The vertical transition energies and oscillator strengths to low-lying singlet excited states of both A′ and A″ symmetries are determined using the EOM-CCSD and MCQDPT2 methods. The energy spacings between the excited states determined by EOM-CCSD are in good agreement with experiment, although absolute transition energies are predicted to be larger than experimental observation. The excited states are characterized based on molecular orbital contributions to each excitation as well as oscillator strengths, and the nature of the two lowest 1A' excited states are discussed in terms of 1La and 1Lb characters. The changes in electronic structure of 2-naphthol by substitution of SO3–group are also discussed. The TDDFT method using the B3LYP and ωB97X-D functionals is found to have limitations in describing the excited states of 2-naphthol and sulfonate derivatives.
ISSN(Print) 1017-2548
ISSN(Online) 2234-8530
