A Density Functional Theory Study of 4-OH Aldehydes
According to certain theories, aldehydes play a significant role as precursor species in the creation of new atmospheric particles. In the current study, we first optimized the structure of the title compound by using the B3LYP 631-G (d, p) basic set. This compound’s electrostatic potential, electro...
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2023-11-01
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| author | Huda Khanam Ruchi Singh Jyoti Pandey |
| author_facet | Huda Khanam Ruchi Singh Jyoti Pandey |
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| description | According to certain theories, aldehydes play a significant role as precursor species in the creation of new atmospheric particles. In the current study, we first optimized the structure of the title compound by using the B3LYP 631-G (d, p) basic set. This compound’s electrostatic potential, electrophilicity (ω), chemical potential (µ), chemical hardness (η), and maximum quantity of electronic charge transfer (Nmax) have all been carefully examined. The hyperconjugated electron interactions within the molecule that contribute to its stability were investigated using natural bond orbital analysis, in order to research the molecule’s chemically active areas. Additionally, reactivity descriptors were determined. The moment of the electric dipole, initial static hyperpolarizability values, and polarizability have been studied for the title compound. |
| format | Article |
| id | doaj-art-74c9db1254b94848b7c1a927d837728f |
| institution | Kabale University |
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| language | English |
| publishDate | 2023-11-01 |
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| series | Chemistry Proceedings |
| spelling | doaj-art-74c9db1254b94848b7c1a927d837728f2024-12-27T14:17:33ZengMDPI AGChemistry Proceedings2673-45832023-11-011419010.3390/ecsoc-27-16076A Density Functional Theory Study of 4-OH AldehydesHuda Khanam0Ruchi Singh1Jyoti Pandey2Department of Chemistry, University of Lucknow, Lucknow 226007, IndiaDepartment of Chemistry, School for Physical and Decision Sciences, Babasaheb Bhimrao Ambedkar University, Lucknow 226025, IndiaDepartment of Chemistry, School for Physical and Decision Sciences, Babasaheb Bhimrao Ambedkar University, Lucknow 226025, IndiaAccording to certain theories, aldehydes play a significant role as precursor species in the creation of new atmospheric particles. In the current study, we first optimized the structure of the title compound by using the B3LYP 631-G (d, p) basic set. This compound’s electrostatic potential, electrophilicity (ω), chemical potential (µ), chemical hardness (η), and maximum quantity of electronic charge transfer (Nmax) have all been carefully examined. The hyperconjugated electron interactions within the molecule that contribute to its stability were investigated using natural bond orbital analysis, in order to research the molecule’s chemically active areas. Additionally, reactivity descriptors were determined. The moment of the electric dipole, initial static hyperpolarizability values, and polarizability have been studied for the title compound.https://www.mdpi.com/2673-4583/14/1/904-OH benzaldehydeHOMO-LUMONLOMESP |
| spellingShingle | Huda Khanam Ruchi Singh Jyoti Pandey A Density Functional Theory Study of 4-OH Aldehydes Chemistry Proceedings 4-OH benzaldehyde HOMO-LUMO NLO MESP |
| title | A Density Functional Theory Study of 4-OH Aldehydes |
| title_full | A Density Functional Theory Study of 4-OH Aldehydes |
| title_fullStr | A Density Functional Theory Study of 4-OH Aldehydes |
| title_full_unstemmed | A Density Functional Theory Study of 4-OH Aldehydes |
| title_short | A Density Functional Theory Study of 4-OH Aldehydes |
| title_sort | density functional theory study of 4 oh aldehydes |
| topic | 4-OH benzaldehyde HOMO-LUMO NLO MESP |
| url | https://www.mdpi.com/2673-4583/14/1/90 |
| work_keys_str_mv | AT hudakhanam adensityfunctionaltheorystudyof4ohaldehydes AT ruchisingh adensityfunctionaltheorystudyof4ohaldehydes AT jyotipandey adensityfunctionaltheorystudyof4ohaldehydes AT hudakhanam densityfunctionaltheorystudyof4ohaldehydes AT ruchisingh densityfunctionaltheorystudyof4ohaldehydes AT jyotipandey densityfunctionaltheorystudyof4ohaldehydes |