An investigation of vibrational analysis, thermodynamics properties and electronic properties of Formaldehyde and its stretch by substituent acetone, acetyl chloride and methyl acetate using first principles analysis
This study finds the equilibrium configuration, vibrational analysis, thermodynamic properties, and electronic properties of formaldehyde and its derivatives, namely acetone, acetyl chloride, and methyl acetate, using First Principles Analysis. It emphasizes the impact of substituents on the carbon...
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| Format: | Article |
| Language: | English |
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Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan University
2024-03-01
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| Series: | Bibechana |
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| Online Access: | https://www.nepjol.info/index.php/BIBECHANA/article/view/58684 |
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| author | Susmita Limbu Tulsi Ojha Rishi Ram Ghimire Krishna Bahadur Rai |
| author_facet | Susmita Limbu Tulsi Ojha Rishi Ram Ghimire Krishna Bahadur Rai |
| author_sort | Susmita Limbu |
| collection | DOAJ |
| description |
This study finds the equilibrium configuration, vibrational analysis, thermodynamic properties, and electronic properties of formaldehyde and its derivatives, namely acetone, acetyl chloride, and methyl acetate, using First Principles Analysis. It emphasizes the impact of substituents on the carbonyl group and the need for this comprehensive analysis. The computational methods employed in this work are Gaussian DFT), GaussSum and Moltran calculations. For formaldehyde, the optimization step starts from the energy of -114.51282 Hartree and gets optimized in the energy -114.5129634 Hartree. Similarly for Acetone, Acetyl chloride and Methyl acetate, optimization step start from -193.74375 Hartree, -613.26 Hartree, -266.805 Hartree and gets optimized in the energy -193.1744033 Hartree, -613.2941798 Hartree, -266.8358066 Hartree. Infrared (IR) spectroscopy is used to analyze vibrational frequencies. The C-H and C=O vibrations are highlighted, showing characteristic peaks for each compound. Heat capacity at constant volume (Cv), heat capacity at constant pressure (Cp), internal energy (U), enthalpy (H), entropy (S) and Gibb’s free energy (G) with change in temperature sharply increase from 10 K to 50 K and decreases the increase in rate from 50 K to 500 K. In the derivative of Formaldehyde, Methyl Acetate has the highest energy gap (i.e. -7.4222 eV) and Acetyl Chloride has the small energy gap (i.e. 5.6137 eV). The Chemical parameters like ionization potential, electron affinity, chemical hardness, chemical potential, electronegativity, electrophilicity index, and chemical softness have been also calculated. Electrostatic Potential (ESP) Surfaces, Molecular Electrostatic Potential (MEP), and Electron Density (ED) are visualized to understand charge distribution and reactivity regions. DOS spectra illustrate the density of electron states per unit energy.
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| first_indexed | 2024-04-24T05:50:20Z |
| format | Article |
| id | doaj.art-9e8f6589046c4c72a722595dc01099ff |
| institution | Directory Open Access Journal |
| issn | 2091-0762 2382-5340 |
| language | English |
| last_indexed | 2024-04-24T05:50:20Z |
| publishDate | 2024-03-01 |
| publisher | Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan University |
| record_format | Article |
| series | Bibechana |
| spelling | doaj.art-9e8f6589046c4c72a722595dc01099ff2024-04-23T13:04:45ZengDepartment of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan UniversityBibechana2091-07622382-53402024-03-0121110.3126/bibechana.v21i1.5868485786An investigation of vibrational analysis, thermodynamics properties and electronic properties of Formaldehyde and its stretch by substituent acetone, acetyl chloride and methyl acetate using first principles analysisSusmita Limbu0Tulsi Ojha1Rishi Ram Ghimire2Krishna Bahadur Rai3Department of Physics, Patan Multiple Campus,Tribhuvan University, NepalDepartment of Physics, Patan Multiple Campus, Tribhuvan University, Lalitpur, NepalDepartment of Physics, Patan Multiple Campus, Tribhuvan University, Lalitpur, NepalDepartment of Physics, Patan Multiple Campus,Tribhuvan University, Nepal This study finds the equilibrium configuration, vibrational analysis, thermodynamic properties, and electronic properties of formaldehyde and its derivatives, namely acetone, acetyl chloride, and methyl acetate, using First Principles Analysis. It emphasizes the impact of substituents on the carbonyl group and the need for this comprehensive analysis. The computational methods employed in this work are Gaussian DFT), GaussSum and Moltran calculations. For formaldehyde, the optimization step starts from the energy of -114.51282 Hartree and gets optimized in the energy -114.5129634 Hartree. Similarly for Acetone, Acetyl chloride and Methyl acetate, optimization step start from -193.74375 Hartree, -613.26 Hartree, -266.805 Hartree and gets optimized in the energy -193.1744033 Hartree, -613.2941798 Hartree, -266.8358066 Hartree. Infrared (IR) spectroscopy is used to analyze vibrational frequencies. The C-H and C=O vibrations are highlighted, showing characteristic peaks for each compound. Heat capacity at constant volume (Cv), heat capacity at constant pressure (Cp), internal energy (U), enthalpy (H), entropy (S) and Gibb’s free energy (G) with change in temperature sharply increase from 10 K to 50 K and decreases the increase in rate from 50 K to 500 K. In the derivative of Formaldehyde, Methyl Acetate has the highest energy gap (i.e. -7.4222 eV) and Acetyl Chloride has the small energy gap (i.e. 5.6137 eV). The Chemical parameters like ionization potential, electron affinity, chemical hardness, chemical potential, electronegativity, electrophilicity index, and chemical softness have been also calculated. Electrostatic Potential (ESP) Surfaces, Molecular Electrostatic Potential (MEP), and Electron Density (ED) are visualized to understand charge distribution and reactivity regions. DOS spectra illustrate the density of electron states per unit energy. https://www.nepjol.info/index.php/BIBECHANA/article/view/58684Density Functional Theory Electrostatic PotentialHOMO-LUMOIR spectroscopy Thermodynamic propertiesDensity of State |
| spellingShingle | Susmita Limbu Tulsi Ojha Rishi Ram Ghimire Krishna Bahadur Rai An investigation of vibrational analysis, thermodynamics properties and electronic properties of Formaldehyde and its stretch by substituent acetone, acetyl chloride and methyl acetate using first principles analysis Bibechana Density Functional Theory Electrostatic Potential HOMO-LUMO IR spectroscopy Thermodynamic properties Density of State |
| title | An investigation of vibrational analysis, thermodynamics properties and electronic properties of Formaldehyde and its stretch by substituent acetone, acetyl chloride and methyl acetate using first principles analysis |
| title_full | An investigation of vibrational analysis, thermodynamics properties and electronic properties of Formaldehyde and its stretch by substituent acetone, acetyl chloride and methyl acetate using first principles analysis |
| title_fullStr | An investigation of vibrational analysis, thermodynamics properties and electronic properties of Formaldehyde and its stretch by substituent acetone, acetyl chloride and methyl acetate using first principles analysis |
| title_full_unstemmed | An investigation of vibrational analysis, thermodynamics properties and electronic properties of Formaldehyde and its stretch by substituent acetone, acetyl chloride and methyl acetate using first principles analysis |
| title_short | An investigation of vibrational analysis, thermodynamics properties and electronic properties of Formaldehyde and its stretch by substituent acetone, acetyl chloride and methyl acetate using first principles analysis |
| title_sort | investigation of vibrational analysis thermodynamics properties and electronic properties of formaldehyde and its stretch by substituent acetone acetyl chloride and methyl acetate using first principles analysis |
| topic | Density Functional Theory Electrostatic Potential HOMO-LUMO IR spectroscopy Thermodynamic properties Density of State |
| url | https://www.nepjol.info/index.php/BIBECHANA/article/view/58684 |
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