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Insights into Hydrogen Bonding Effect as Well as Excited State Intramolecular Proton Transfer Associated with Solvent Polarity and Atomic Electronegativity for 2‐Phenyl‐3‐Hydroxybenzo[g]quinolone.

• Authors : Zhao, Jinfeng^1,2 (AUTHOR) ; Fan, Liming¹ (AUTHOR); Li, Liu¹ (AUTHOR)

• Source: ChemistrySelect. 6/13/2023, Vol. 8 Issue 22, p1-8. 8p.

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Theoretical investigation into the deciphering effects of atomic electronegativity on 2‐hydroxy‐phenyl‐tafamidis: A time‐dependent density functional theory study.

• Authors : Zhang, Xiaoyu¹ (AUTHOR) ; Yuan, Hengyi¹ (AUTHOR); Li, Yi¹ (AUTHOR)

• Source: Journal of the Chinese Chemical Society. Sep2022, Vol. 69 Issue 9, p1578-1584. 7p.

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Electronegativity effect on the ESIPT process of 4′‐N,N‐dimethylamino‐3‐hydroxyflavone (DMA3HF) and its derivatives.

• Authors : Liu, Zhiqiang¹ (AUTHOR); Han, Ligang² (AUTHOR); Wang, Xiali² (AUTHOR)

• Source: Journal of Physical Organic Chemistry. Feb2024, Vol. 37 Issue 2, p1-9. 9p.

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Theoretical study of atomic electronegativity effects on the excited‐state behavior of fluorescent compounds of citrinin.

• Authors : Gao, Yue¹ (AUTHOR); Lv, Meiheng¹ (AUTHOR) ; Cai, Zexu¹ (AUTHOR)

• Source: Journal of Physical Organic Chemistry. Nov2024, Vol. 37 Issue 11, p1-9. 9p.

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Insights into atomic‐electronegativity‐controlled excited state intramolecular proton transfer behavior for the novel oxazolonapthoimidazo[1,2‐a]‐pyridine (ONIP) compound: A time‐dependent density functional theory study.

• Authors : Liu, Rivaille¹ (AUTHOR); Zhao, Jinfeng² (AUTHOR) ; Li, Xiaoxiao³ (AUTHOR)

• Source: Journal of Physical Organic Chemistry. Aug2023, Vol. 36 Issue 8, p1-8. 8p.

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Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States.

• Authors : Carniato, Stéphane¹ (AUTHOR)

• Source: ChemistrySelect. 12/30/2019, Vol. 4 Issue 48, p14191-14207. 17p.

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Carbamate‐Functionalized NLOphores via a Formal [2+2] Cycloaddition‐Retroelectrocyclization Strategy.

• Authors : Savaş, İpek; Çelik, Mehmet Efe; Barsella, Alberto

Subjects: NONLINEAR optics; FRONTIER orbitals; CHEMICAL synthesis

• Source: Chemistry - A European Journal; 3/3/2025, Vol. 31 Issue 13, p1-20, 20p

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The Qsar Study of Azole Derivatives Using Molecular Descriptors for Quantum Molecular States.

• Authors : AMZOIU, M. O.¹ ; CRISTEA, OANA MARIANA²

• Source: Current Health Sciences Journal. Apr-Jun2016, Vol. 42 Issue 2, p125-129. 5p.

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Recyclization of 3‐substituted‐6,8‐dimethylchromones with some heterocyclic enamines: Spectroscopic, quantum calculations (HOMO–LUMO, MEP, NLO), biological evaluation, and ADME investigation.

• Authors : Badran, Al‐Shimaa; Ibrahim, Magdy A.

Subjects: FRONTIER orbitals; CHEMICAL kinetics; IONIZATION energy

• Source: Journal of Heterocyclic Chemistry; Aug2024, Vol. 61 Issue 8, p1224-1247, 24p

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Insights into the spectral property and electronic structure of di-triphenylaniline-modified monothiophene, dithiophene and thienothiophene.

• Authors : Xing, Haowen; Xue, Bo; Zhu, Shengbo

Subjects: THIOPHENES; TIME-dependent density functional theory; HARTREE-Fock approximation

• Source: Theoretical Chemistry Accounts: Theory, Computation, & Modeling; Sep2023, Vol. 142 Issue 9, p1-20, 20p

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