Intermolecular interactions in ethanol solution of OABA: Raman, FTIR, DFT, M062X, MEP, NBO, FMO, AIM, NCI, RDG analysis

Jumabaev, А.; Holikulov, Utkirjon; Hushvaktov, H.; Issaoui, Noureddine; Absanov, А.

doi:10.1016/j.molliq.2023.121552

Cited by 100 publications

(21 citation statements)

References 48 publications

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“…This means that amorphous amino acids have low stability and high reactivity with the mannose molecule in N -glycan. 39 Therefore, these results provide evidence for the binding reactivity of amorphous amino acids and glycoengineered N -glycans in the P25 protein.…”

Section: Resultsmentioning

confidence: 68%

“…53 Molecules with a large HOMO–LUMO gap are stable and have low reactivity, whereas molecules with a small HOMO–LUMO gap are unstable and have high reactivity. 39 Therefore, the reactivity of the amino acids forming the amorphous domain with mannose was higher than that of the amino acids forming the crystalline domain.…”

Section: Resultsmentioning

confidence: 97%

“…According to Koopmans’ theorem, 39 the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies within a molecule are related to the ionization potential (IP) and electron affinity (EA). In this case, the following expressions have been derived: 40 IP = − E HOMO EA = − E LUMO …”

Section: Methods and Design Frameworkmentioning

confidence: 99%

“…The HOMO-LUMO gap is associated with the structural and chemical stability of mannose molecules and specific amino acids. 39,50,51 Before the calculations, geometric optimization of the mannose molecules and amino acids was performed. Through the MO analysis, 52 HOMO and LUMO energy values were obtained.…”

Section: Qm Analysis Of Noncovalent Bonding According To the Amino Acidmentioning

confidence: 99%

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An atomistic scale simulation study of structural properties in the silk–fibrohexamerin complex

Park,

Yoon,

Chang

et al. 2024

Nanoscale

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Section: Resultsmentioning

confidence: 68%

Section: Resultsmentioning

confidence: 97%

Section: Methods and Design Frameworkmentioning

confidence: 99%

Section: Qm Analysis Of Noncovalent Bonding According To the Amino Acidmentioning

confidence: 99%

See 2 more Smart Citations

An atomistic scale simulation study of structural properties in the silk–fibrohexamerin complex

Park,

Yoon,

Chang

et al. 2024

Nanoscale

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“…This interaction may well be within the covalent or non-covalent range. There are significant reports on modeling of biologically active molecules and investigation of their electronic as well as intramolecular and intermolecular interactions using DFT. − There are also several studies that describe the interaction of a drug molecule with carrier materials and solubility studies using theoretical methods. − The tapinarof molecule is a water-insoluble drug used in the treatment of plaque psoriasis that affects the skin. It functions as an aryl hydrocarbon receptor (AhR) modulating agent by directly binding to AhR, since dysregulated ArH expression is seen in patients with psoriasis.…”

Section: Introductionmentioning

confidence: 99%

Study of Non-Covalent Interactions Present in the Tapinarof–Ethanol System with Special Emphasis on Hydrogen-Bonding Interactions

Thomas

2023

J. Phys. Chem. B

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In this study, the effect of non-covalent interaction in the tapinarof–EtOH systems is evaluated, particularly the hydrogen-bonding interaction using density functional theory in a gas phase. From the optimization results and the binding energy calculated thereafter, it is concluded that interaction in the employed system occurs between the O–H groups on tapinarof and the oxygen atom of EtOH molecules existing in the vicinity of the O–H group. These interactions were concluded to be those of the weak hydrogen bonds by carrying out the reduced gradient approach and QTAIM analysis, which are basically electron-density-based topological analyses. The charge localization between the donor–acceptor moieties was analyzed using the NBO analysis. Using the LED analysis, the binding energy between the tapinarof and EtOH was partitioned into different energy terms centered on a domain-based local pair natural orbital coupled cluster method. Thus, the electronic environment of the tapinarof–EtOH systems is evaluated.

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Thermally Activated Photochromism: Realizing Temperature‐Gated Triphenylethylene Photochromic Materials

Xiao,

Shen,

et al. 2024

Adv Funct Materials

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Photochromic materials have drawn enormous attention for their potential applications in optical memory storage and photoswitchable molecular devices. Although great achievements for photochromic materials have been fulfilled, it is still a big challenge to realize gated photochromism for ready tunable photochromic properties. In previous studies, rare examples of gated photochromism are reported. Herein, three triarylethylene derivatives FTrPE‐oI, ClTrPE‐oI and BrTrPE‐oI with reversible thermally activated photochromic characteristics are designed and synthesized, whose crystalline powders show no photochromism until thermally activated treatments to relative temperature. Temperature acts as a gate to switch the photochromic properties by switching the aggregation state from crystalline to melted amorphous. With this progress, a broader structural realm becomes accessible for gated photochromic materials, which can now be synthetically tailored for advanced future applications, e.g., in research on gated molecular machines and switches, in studies of photoisomerization mechanisms, or in the generation of thermal tracing materials. To showcase the potential of these distinct thermally activated photochromic materials, their applications in encrypted thermal printing, thermal trace monitoring as well as multi‐level anticounterfeiting are demonstrated, in addition to a comprehensive photochemical study of all compounds.

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Intermolecular interactions in ethanol solution of OABA: Raman, FTIR, DFT, M062X, MEP, NBO, FMO, AIM, NCI, RDG analysis

Cited by 100 publications

References 48 publications

An atomistic scale simulation study of structural properties in the silk–fibrohexamerin complex

An atomistic scale simulation study of structural properties in the silk–fibrohexamerin complex

Study of Non-Covalent Interactions Present in the Tapinarof–Ethanol System with Special Emphasis on Hydrogen-Bonding Interactions

Thermally Activated Photochromism: Realizing Temperature‐Gated Triphenylethylene Photochromic Materials

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