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Title: | A theoretical study of potential energy surface and some chemo-physical descriptors of Aspirin, Coupling the rotation of the ester and carboxyl groups | Authors: | Yousefnejad, S SHOJAEI KOHNEHSHAHRI, Reza MORINI, Filippo SHIROUDI, Abolfazl |
Issue Date: | 2022 | Publisher: | ELSEVIER | Source: | JOURNAL OF THE INDIAN CHEMICAL SOCIETY, 99 (9) (Art N° 100644) | Abstract: | In this paper, the effect of the simultaneous rotation of the carboxyl (COOH) and ester (R'COOR) functional groups on the potential energy surface (PES) of aspirin is studied. Relative energies are reported at the HF/aug-cc-pVDZ and B3LYP/aug-cc-pVDZ levels of theory. To understand the activity and selected electrophilic attack sites, electric dipole moments, atomic charges, HOMO-LUMO energy gap, natural bond orbital (NBO), and molecular electrostatic potential (MEP) analyses, as well as the main structural parameters of the identified conformers, are studied at the same theoretical level. Finally, an NBO analysis is used to demonstrate charge transfer between lone pairs and localized bonds. | Keywords: | Aspirin;HF;B3LYP;HOMO-LUMO;Dipole moment;MEP;Atomic charges;NBO | Document URI: | http://hdl.handle.net/1942/40388 | ISSN: | 0019-4522 | DOI: | 10.1016/j.jics.2022.100644 | ISI #: | 000843870200002 | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2023 |
Appears in Collections: | Research publications |
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1-s2.0-S0019452222003065-main.pdf Restricted Access | Published version | 8.06 MB | Adobe PDF | View/Open Request a copy |
A theoretical study of potential energy.pdf Restricted Access | Peer-reviewed author version | 1.32 MB | Adobe PDF | View/Open Request a copy |
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