Quantum chemical computational analysis, electronic transitions, interaction mechanisms analysis by spectroscopic, molecular docking, and molecular dynamic simulation of retinol

Jeba Reeda, V.S.; Divya, P.; Karthick, T.; Jothy, V. Bena; S. Alharbi, Naiyf; Kadaikunnan, Shine; Manikandan, A.; Muthu, S.

doi:10.1080/00387010.2024.2359114

Spectroscopy Letters

2024

DOI: 10.1080/00387010.2024.2359114

|View full text |Cite

Quantum chemical computational analysis, electronic transitions, interaction mechanisms analysis by spectroscopic, molecular docking, and molecular dynamic simulation of retinol

V.S. Jeba Reeda,

P. Divya,

T. Karthick

et al.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

2025

Publication Types

Select...

Article5

Relationship

Self Cite0

Independent5

Authors

Journals

Cited by 5 publications

References 70 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Analyzing the physical chemistry of the structural dynamics and stabilizing interactions of citrazinic acid‐ammonium formamide complex

Sunny,

Hrangkhawl,

Jayakumar

et al. 2024

Vietnam Journal of Chemistry

View full text Add to dashboard Cite

This paper studies the nature of the non‐covalent interactions in the complex formed by citrazinic acid and ammonium formamide (CA‐AF), employing the principles of density functional theory (DFT). The individual molecules of CA and AF, as well as their combined dimer CA‐AF, underwent optimization in a gas‐phase environment, utilizing the M062X/aug‐cc‐pVDZ approach. The study calculated the binding energy for the optimized dimer to evaluate its thermodynamic stability. To qualitatively dissect the nature of interactions within the CA‐AF complex, techniques such as the reduced density gradient (RDG) method and quantum theory of atoms in molecules (QTAIM) were applied. Charge distribution across the complex's atoms was scrutinized through Mulliken population analysis and natural population analysis. The study also explored the electronic characteristics of the complex, with a focus on charge delocalization, which was analyzed using natural bond orbital techniques. The investigation unveiled a notable hydrogen bond interaction between CA's hydrogen and AF's oxygen atoms, a finding corroborated by QTAIM analysis. This exploration enhances the understanding of non‐covalent bonding in complex molecular structures, offering valuable insights into molecular interaction dynamics.

show abstract

Analyzing the physical chemistry of the structural dynamics and stabilizing interactions of citrazinic acid‐ammonium formamide complex

Sunny,

Hrangkhawl,

Jayakumar

et al. 2024

Vietnam Journal of Chemistry

View full text Add to dashboard Cite

show abstract

Unveiling spectroscopic behaviour and molecular features (DFT studies) of Exemestane-maleic acid cocrystal as model multicomponent system

Srivastava,

Prajapati,

Kale

et al. 2025

Journal of Molecular Structure

View full text Add to dashboard Cite

SC-XRD investigation of Oh dicationic [CuII(Py2C(OH)2)2]2+: A significant Jahn Teller distortion, 2D-S12/S9/S7 synthons, XRD/HSA-interactions, thermal, spectroscopic, anti-inflammatory and docking potential

AlAli,

Shalalin,

Abu-Rayyan

et al. 2025

Journal of Molecular Structure

View full text Add to dashboard Cite

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Quantum chemical computational analysis, electronic transitions, interaction mechanisms analysis by spectroscopic, molecular docking, and molecular dynamic simulation of retinol

Cited by 5 publications

References 70 publications

Analyzing the physical chemistry of the structural dynamics and stabilizing interactions of citrazinic acid‐ammonium formamide complex

Analyzing the physical chemistry of the structural dynamics and stabilizing interactions of citrazinic acid‐ammonium formamide complex

Unveiling spectroscopic behaviour and molecular features (DFT studies) of Exemestane-maleic acid cocrystal as model multicomponent system

SC-XRD investigation of Oh dicationic [CuII(Py2C(OH)2)2]2+: A significant Jahn Teller distortion, 2D-S12/S9/S7 synthons, XRD/HSA-interactions, thermal, spectroscopic, anti-inflammatory and docking potential

Contact Info

Product

Resources

About