Spectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theory
Abstract In this work, Density Functional Theory (DFT) on Gaussian 09 W software was utilized to investigate the phenylephrine (PE) molecule (C9H13NO2). Firstly, the optimized structure of the PE molecule was obtained using B3LYP/6-311 + G (d, p) and CAM-B3LYP/6-311 + G (d, p) basis sets. The electr...
Saved in:
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-01-01
|
| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-024-81633-2 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1841559730186616832 |
|---|---|
| author | Mukesh Khadka Manoj Sah Raju Chaudhary Suresh Kumar Sahani Kameshwar Sahani Binay Kumar Pandey Digvijay Pandey |
| author_facet | Mukesh Khadka Manoj Sah Raju Chaudhary Suresh Kumar Sahani Kameshwar Sahani Binay Kumar Pandey Digvijay Pandey |
| author_sort | Mukesh Khadka |
| collection | DOAJ |
| description | Abstract In this work, Density Functional Theory (DFT) on Gaussian 09 W software was utilized to investigate the phenylephrine (PE) molecule (C9H13NO2). Firstly, the optimized structure of the PE molecule was obtained using B3LYP/6-311 + G (d, p) and CAM-B3LYP/6-311 + G (d, p) basis sets. The electron charge density is shown in Mulliken atomic charge as a bar chart and also as a color-filled map in Molecular Electrostatic Potential (MEP). Using these properties, the possibility of different charge transfers occurring within the molecule was evaluated. The calculated values of the energy gap from HOMO-LUMO mapping, illustrated in Frontier Molecular Orbitals (FMO) and Density of State (DOS), were found to be similar for both the neutral and anion states in the gaseous and water solvent phases. Both the global and local reactivity were studied to understand the reactivity of the PE molecule. Using the thermodynamic parameters, the thermochemical property of the title molecule was understood. Non-covalent interaction was studied to understand the Van der Waals interactions, hydrogen bonds, and steric repulsion in the title molecule. Natural Bond Orbital (NBO) Analysis was performed to understand the strongest stabilization interaction. In the vibrational analysis, Total Electron Density (TED) assignments were done in the intense region where the frequency of the title molecule was shifted distinctly. For vibrational spectroscopy, FT-IR and Raman spectra in the neutral and anion states were plotted and compared. Using the TD-DFT technique, the UV-Vis spectra along with Tauc’s plot were studied. Finally, topological analysis, electron localized function (ELF), and localized orbital locator (LOL) were performed in the PE molecule. |
| format | Article |
| id | doaj-art-49ff1eb82ce14f50a8ae653a28501b97 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-49ff1eb82ce14f50a8ae653a28501b972025-01-05T12:14:10ZengNature PortfolioScientific Reports2045-23222025-01-0115111810.1038/s41598-024-81633-2Spectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theoryMukesh Khadka0Manoj Sah1Raju Chaudhary2Suresh Kumar Sahani3Kameshwar Sahani4Binay Kumar Pandey5Digvijay Pandey6Department of Physics, St.Xavier CollegeDepartment of Physics, St.Xavier CollegeDepartment of Physics, St.Xavier CollegeDepartment of Science and Technology, Rajarshi Janak UniversityDepartment of Civil Engineering, Kathmandu UniversityDepartment of Information Technology, College of Technology Govind Ballabh Pant, University of Agriculture and TechnologyDepartment of Technical EducationAbstract In this work, Density Functional Theory (DFT) on Gaussian 09 W software was utilized to investigate the phenylephrine (PE) molecule (C9H13NO2). Firstly, the optimized structure of the PE molecule was obtained using B3LYP/6-311 + G (d, p) and CAM-B3LYP/6-311 + G (d, p) basis sets. The electron charge density is shown in Mulliken atomic charge as a bar chart and also as a color-filled map in Molecular Electrostatic Potential (MEP). Using these properties, the possibility of different charge transfers occurring within the molecule was evaluated. The calculated values of the energy gap from HOMO-LUMO mapping, illustrated in Frontier Molecular Orbitals (FMO) and Density of State (DOS), were found to be similar for both the neutral and anion states in the gaseous and water solvent phases. Both the global and local reactivity were studied to understand the reactivity of the PE molecule. Using the thermodynamic parameters, the thermochemical property of the title molecule was understood. Non-covalent interaction was studied to understand the Van der Waals interactions, hydrogen bonds, and steric repulsion in the title molecule. Natural Bond Orbital (NBO) Analysis was performed to understand the strongest stabilization interaction. In the vibrational analysis, Total Electron Density (TED) assignments were done in the intense region where the frequency of the title molecule was shifted distinctly. For vibrational spectroscopy, FT-IR and Raman spectra in the neutral and anion states were plotted and compared. Using the TD-DFT technique, the UV-Vis spectra along with Tauc’s plot were studied. Finally, topological analysis, electron localized function (ELF), and localized orbital locator (LOL) were performed in the PE molecule.https://doi.org/10.1038/s41598-024-81633-2MEPHOMO-LUMODOSTD-DFTTEDUV-Vis |
| spellingShingle | Mukesh Khadka Manoj Sah Raju Chaudhary Suresh Kumar Sahani Kameshwar Sahani Binay Kumar Pandey Digvijay Pandey Spectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theory Scientific Reports MEP HOMO-LUMO DOS TD-DFT TED UV-Vis |
| title | Spectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theory |
| title_full | Spectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theory |
| title_fullStr | Spectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theory |
| title_full_unstemmed | Spectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theory |
| title_short | Spectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theory |
| title_sort | spectroscopic quantum chemical and topological calculations of the phenylephrine molecule using density functional theory |
| topic | MEP HOMO-LUMO DOS TD-DFT TED UV-Vis |
| url | https://doi.org/10.1038/s41598-024-81633-2 |
| work_keys_str_mv | AT mukeshkhadka spectroscopicquantumchemicalandtopologicalcalculationsofthephenylephrinemoleculeusingdensityfunctionaltheory AT manojsah spectroscopicquantumchemicalandtopologicalcalculationsofthephenylephrinemoleculeusingdensityfunctionaltheory AT rajuchaudhary spectroscopicquantumchemicalandtopologicalcalculationsofthephenylephrinemoleculeusingdensityfunctionaltheory AT sureshkumarsahani spectroscopicquantumchemicalandtopologicalcalculationsofthephenylephrinemoleculeusingdensityfunctionaltheory AT kameshwarsahani spectroscopicquantumchemicalandtopologicalcalculationsofthephenylephrinemoleculeusingdensityfunctionaltheory AT binaykumarpandey spectroscopicquantumchemicalandtopologicalcalculationsofthephenylephrinemoleculeusingdensityfunctionaltheory AT digvijaypandey spectroscopicquantumchemicalandtopologicalcalculationsofthephenylephrinemoleculeusingdensityfunctionaltheory |