SavedAdd your journal

Journals / Journal of Physical Chemistry and Functional Materials / 2026 / Volume: 9 Issue: 1

A Computational Approach to the Electronic Properties and Vibrational Spectra of Elegandiol: Raman and Bond Length Calculations in Chloroform

Huda M. Jawad(Mustansiriyah University)0000-0002-7696-3028
Pages
—
Publication Date
2026-06-29
🏛️Bibliographic metadata and full text access for this article are provided via DergiPark.
DergiPark Record ↗
✨

AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The results indicated that the theoretical data were closely correlated with the observed values and served as a theoretical basis for many future spectroscopic and biological studies of Diterpenoids

📌 3 Key Takeaways

🎯
Objective & Hypothesis:This study will provide a comprehensive overview of linear Diterpenoids ( elegandiol) attributed to brown algae.
📊
Key Findings & Data:Based on density functional theory, the Becke-3-Parameter-Lee-Yang-Parr B3LYP in 6-31 G(d,p) basis set.
💡
Conclusion & Impact:The results indicated that the theoretical data were closely correlated with the observed values and served as a theoretical basis for many future spectroscopic and biological studies of Diterpenoids
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Elegandiol · DFT · Bond length

Abstract

This study will provide a comprehensive overview of linear Diterpenoids ( elegandiol) attributed to brown algae. Based on density functional theory, the Becke-3-Parameter-Lee-Yang-Parr B3LYP in 6-31 G(d,p) basis set. In order to understand the effects of solvents, chloroform was used. The theoretical calculations of diterpenoids include transmittance, Raman spectra, bond lengths, Mulliken charge analysis, nuclear magnetic resonance (NMR) spectra, and energy gaps. The computation result of the compound compared with the experimental value. Moreover, the energy gap is 5.04 eV. The highest occupied molecular orbital is ( -0.358a.u.), and the lowest unoccupied orbital is (- 0.173 a.u.). In addition, these theoretical calculations were performed to predict the properties of Mulliken charges. Most hydrogen atoms showed positive charges, with the highest values for the two hydrogen atoms bonded to oxygen atoms, which increases their electronegativity. These two atoms are H37 and H33. The results indicated that the theoretical data were closely correlated with the observed values and served as a theoretical basis for many future spectroscopic and biological studies of Diterpenoids

🔖

Cite This Article

Jawad, H. M. (2026). A Computational Approach to the Electronic Properties and Vibrational Spectra of Elegandiol: Raman and Bond Length Calculations in Chloroform. Journal of Physical Chemistry and Functional Materials, Volume: 9 Issue: 1. https://doi.org/10.54565/jphcfum.1832737

📄 Full Text PDF Viewer

📄

PDF görüntüleyici hazırlanıyor...

References (34)

  1. Zhang, X., Zheng, M., Fu, A., Li, Q., Chen, C., Zhu, H., & Zhang, Y. (2023). Natural sesquiterpenoids, diterpenoids, sesterterpenoids, and triterpenoids with intriguing structures from 2017 to 2022. AuthoreaPreprints https://doi.org/10.1002/cjoc.202300275
  2. Rai, A., & Han, S. S. (2022). Critical review on key approaches to enhance synthesis and production of steviol glycosides: a blueprint for zero-calorie sweetener. Applied Sciences, 12(17), 8640.
  3. Sharma, S., Gupta, S., Kumari, D., Kothari, S. L., Jain, R., & Kachhwaha, S. (2023). Exploring plant tissue culture and steviol glycosides production in Stevia rebaudiana (Bert.) Bertoni: A review. Agriculture, 13(2), 475‏
  4. Verma, P. (2024). Study of Medicinal Plant Stevia rebaudiana (Bert.) and Biosynthesis of its Chemical Compound as Well as Medicinal Uses and Pharmological Properties. Bioscene, 21(2).
  5. Munoz, J., Culioli, G., & Köck, M. (2013). Linear diterpenes from the marine brown alga Bifurcaria bifurcata: A chemical perspective. Phytochemistry reviews, 12(3), 407-424.
  6. Wang, Q., Zhao, X., Jiang, Y., Jin, B., & Wang, L. (2023). Functions of representative terpenoids and their biosynthesis mechanisms in medicinal plants. Biomolecules, 13(12), 1725.
  7. Liu, X. Y., Wang, F. P., & Qin, Y. (2020). Synthesis of three-dimensionally fascinating diterpenoid alkaloids and related diterpenes. Accounts of Chemical Research, 54(1), 22-34.
  8. Smyrniotopoulos, V., Firsova, D., Fearnhead, H., Grauso, L., Mangoni, A., & Tasdemir, D. (2021). Density functional theory (DFT)-aided structure elucidation of linear diterpenes from the Irish brown seaweed Bifurcaria bifurcata. Marine Drugs, 19(1), 42.
  9. Ortalo-Magné, A., Culioli, G., Valls, R., Pucci, B., & Piovetti, L. (2005). Polar acyclic diterpenoids from Bifurcaria bifurcata (Fucales, Phaeophyta). Phytochemistry, 66(19), 2316-2323
  10. Triana, J., López, M., Rico, M., González-Platas, J., Quintana, J., Estévez, F.,. & Bermejo, J. (2003). Sesquiterpenoid Derivatives from Gonospermum e legans and Their Cytotoxic Activity for HL-60 Human Promyelocytic Cells. Journal of natural products, 66(7), 943-948.
  11. Hougaard, L., Anthoni, U., Christophersen, C., & Nielsen, P. H. (1991). Eleganolone derived diterpenes from Bifurcaria bifurcata. Phytochemistry, 30(9), 3049-3051.
  12. Ma, X., Chang, D., Zhao, C., Li, R., Huang, X., Zeng, Z.,. & Jia, Y. (2018). Geometric structures and electronic properties of the Bi 2 X 2 Y (X, y= O, S, Se, and Te) ternary compound family: A systematic DFT study. Journal of Materials Chemistry C, 6(48), 13241-13249.
  13. Jawad, H. M., Shallal, I. H., & Hassoni, M. H. (2019, July). Experimental and theoretical study of (PVC) nanoparticles prepared by laser ablation in ethanol. In AIP Conference Proceedings (Vol. 2123, No. 1, p. 020101). AIP Publishing LLC.
  14. Jawad, H. M. (2024). Theoretical investigations on the Energy gap, UV-Vis Spectrum and Thermochemical Properties of PVA doped with ZnO and TiO2. Wasit Journal for Pure sciences, 3(4), 289-298.
  15. Luque, F. J., Zhang, Y., Aleman, C., Bachs, M., Gao, J., & Orozco, M. (1996). Solvent effects in chloroform solution: Parametrization of the MST/SCRF continuum model. The Journal of Physical Chemistry, 100(10), 4269-4276.
  16. Ouafy, H. E., Aamor, M., Oubenali, M., Mbarki, M., Haimouti, A. E., & Ouafy, T. E. (2022). Molecular structure, electrostatic potential and HOMO, LUMO studies of 4-aminoaniline, 4-nitroaniline and 4-isopropylaniline by DFT. Science & Technology Asia, 9-19.
  17. Buczek, A., Rzepiela, K., Kupka, T., & Broda, M. A. (2025). Impact of OH··· π hydrogen bond on IR and NMR parameters of cannabidiol: theoretical and experimental study. Molecules, 30(12), 2591.
  18. Huang, L., Sun, X., Chen, M., Yan, P., & Wang, C. (2022). Theoretical study on the structures, spectral properties, and drugability of xenicane-type diterpenoids from Dictyota dichotoma. Chemical Research in Chinese Universities, 38(2), 622-631.
  19. Elakiya, N., & Arulmozhiselvan, K. (2021). Characterization of substrates of growing media by Fourier transform infrared (FT-IR) spectroscopy for containerized crop production. Journal of Applied & Natural Science, 13.
  20. Islam, M. A. A. A. A., Sheikh, M. C., Mumit, M. A., Miyatake, R., Alam, M. A., & Mondal, M. O. A. (2016). Synthesis, characterization and antimicrobial activity of a bidentate NS Schiff base of S-benzyl dithiocarbazate and its divalent complexes. Journal of Coordination Chemistry, 69(23), 3580-3592.
  21. Özdemir, N., Kağıt, R., & Dayan, O. (2016). Investigation of enol-imine/keto-amine tautomerism in (E)-4-[(2-hydroxybenzylidene) amino] phenyl benzenesulphonate by experimental and molecular modelling methods. Molecular Physics, 114(6), 757-768.‏
  22. Jawad, H. M., Alwan, A. S., & Mohammed, A. A. (2025). 2-Styrylquinoline and its derivatives: Study of medicinal, electronic and spectral properties using density functional theory. ‏journal of Integrated Science and Technology 13(8),1173.
  23. Zhang, Y., Di, J., Zhu, X., Ji, M., Chen, C., Liu, Y.,. & Xia, J. (2023). Chemical bonding interface in Bi2Sn2O7/BiOBr S-scheme heterojunction triggering efficient N2 photofixation. Applied Catalysis B: Environmental, 323, 122148.
  24. Wuttig, M., Schön, C. F., Lötfering, J., Golub, P., Gatti, C., & Raty, J. Y. (2023). Revisiting the nature of chemical bonding in chalcogenides to explain and design their properties. Advanced Materials, 35(20), 2208485.
  25. Colaux, H., Dawson, D. M., & Ashbrook, S. E. (2017). Investigating FAM-N pulses for signal enhancement in MQMAS NMR of quadrupolar nuclei. Solid State Nuclear Magnetic Resonance, 84, 89-102.
  26. Jawad, H. M., Mater, F. S., Sattar, AJ., Hamood, S.S. (2024). Study of the Nuclear Magnetic Resonance and Physical Properties of Iodine. Iraqi Journal of Biotechnology, 2025, Vol. 24, Special Issue, 20-27.
  27. Ben-Tal, Y., Boaler, P. J., Dale, H. J., Dooley, R. E., Fohn, N. A., Gao, Y.,. & Lloyd-Jones, G. C. (2022). Mechanistic analysis by NMR spectroscopy: A users guide. Progress in nuclear magnetic resonance spectroscopy, 129, 28-106.‏
  28. Polavarapu, P. L., & Santoro, E. (2020). Vibrational optical activity for structural characterization of natural products. Natural Product Reports, 37(12), 1661-1699.‏
  29. Jawad, H. M. (2022, August). Study of the Electronic and Spectrum Properties for a Medication Hydroxychloroquine. In Journal of Physics: Conference Series (Vol. 2322, No. 1, p. 012065). IOP Publishing.
  30. Mazzeo, G., Cimmino, A., Longhi, G., Masi, M., Evidente, A., & Abbate, S. (2021). The assignment of the absolute configuration of non-cyclic sesquiterpenes by vibrational and electronic circular dichroism: The example of chiliadenus lopadusanus metabolites. Biomolecules, 11(12), 1902.
  31. Triana, J., López, M., Rico, M., González-Platas, J., Quintana, J., Estévez, F.,. & Bermejo, J. (2003). Sesquiterpenoid Derivatives from Gonospermum e legans and Their Cytotoxic Activity for HL-60 Human Promyelocytic Cells. Journal of natural products, 66(7), 943-948.
  32. Ma, X., Chang, D., Zhao, C., Li, R., Huang, X., Zeng, Z.,. & Jia, Y. (2018). Geometric structures and electronic properties of the Bi 2 X 2 Y (X, y= O, S, Se, and Te) ternary compound family: A systematic DFT study. Journal of Materials Chemistry C, 6(48), 13241-13249.
  33. Zhang, Y., Di, J., Zhu, X., Ji, M., Chen, C., Liu, Y.,. & Xia, J. (2023). Chemical bonding interface in Bi2Sn2O7/BiOBr S-scheme heterojunction triggering efficient N2 photofixation. Applied Catalysis B: Environmental, 323, 122148.
  34. Ben-Tal, Y., Boaler, P. J., Dale, H. J., Dooley, R. E., Fohn, N. A., Gao, Y.,. & Lloyd-Jones, G. C. (2022). Mechanistic analysis by NMR spectroscopy: A users guide. Progress in nuclear magnetic resonance spectroscopy, 129, 28-106.‏