Role of heteroatoms and substituents on the structure, reactivity, aromaticity, and absorption spectra of pyrene: a density functional theory study
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Bapan Saha
and
Pradip Kumar Bhattacharyya
Abstract
Effect of heteroatoms viz. BN and substituents viz. –Me (methyl), –OH (hydroxyl), –NH2 (amine), –COOH (carboxyl), and –CN (cyano) on the structural parameters, global reactivity, aromaticity, and UV-visible spectra of pyrene are studied with the help of density functional theory (DFT). Global reactivity parameters such as global hardness (η) and electrophilicity (ω) are calculated using density functional reactivity theory (DFRT). Time dependent density functional theory (TD-DFT) is explored for interpreting the UV-visible absorption spectra. Aromaticity of the pyrene rings are predicted from the nucleus independent chemical shift (NICS) values. Presence of BN unit and substituent induces reasonable impact on the studied parameters. The observed absorption spectra lie predominantly within the UV-region (both blue and red shifts are observed in presence of BN and substituent). HOMO energy and absorption spectra are affected nominally in solvent phase.
Funding source: Department of Science and Technology, Govt. of India
Award Identifier / Grant number: Grant No. SB/S1/PC-17/2014
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Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
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Research funding: Authors acknowledge Department of Science and Technology, New Delhi, (Grant No. SB/S1/PC-17/2014) India for providing financial assistance.
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Conflict of interest statement: The authors declare no competing financial interests in the current study.
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© 2021 Walter de Gruyter GmbH, Berlin/Boston
Articles in the same Issue
- Frontmatter
- Reviews
- Electronic structure theory study of the reactivity and structural molecular properties of halo-substituted (F, Cl, Br) and heteroatom (N, O, S) doped cyclobutane
- Design of hydrogen supply chains under demand uncertainty – a case study of passenger transport in Germany
- Experimental investigation of ternary mixture of diclofenac sodium with pharmaceutical excipients
- Detection of cysteine-rich peptides in Tragia benthamii Baker (Euphorbiaceae) and in vivo antiinflammatory effect in a chick model
- Role of heteroatoms and substituents on the structure, reactivity, aromaticity, and absorption spectra of pyrene: a density functional theory study
- Contribution of the volatile components from fresh egg, adult female and male of Pestarella tyrrhena to odour production
Articles in the same Issue
- Frontmatter
- Reviews
- Electronic structure theory study of the reactivity and structural molecular properties of halo-substituted (F, Cl, Br) and heteroatom (N, O, S) doped cyclobutane
- Design of hydrogen supply chains under demand uncertainty – a case study of passenger transport in Germany
- Experimental investigation of ternary mixture of diclofenac sodium with pharmaceutical excipients
- Detection of cysteine-rich peptides in Tragia benthamii Baker (Euphorbiaceae) and in vivo antiinflammatory effect in a chick model
- Role of heteroatoms and substituents on the structure, reactivity, aromaticity, and absorption spectra of pyrene: a density functional theory study
- Contribution of the volatile components from fresh egg, adult female and male of Pestarella tyrrhena to odour production
