10.46243/jst.2021.v5.i3.pp88-96 registered
Quantum Chemical Studies on 2-chloro-N-(p-tolyl)propanamide using Density Functional Theory
Resolves to https://www.jst.org.in/index.php/pub/article/view/271
Held by Longman Publishers (India) · prefix 10.46243 live · DOI address https://doi.org/10.46243/jst.2021.v5.i3.pp88-96
Registered 29 Sep 2026 via crossref · record version 1 · last change 29 Sep 2026, 10:00 PM · record sha256 bac8b90ec5920d11…
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Quantum Chemical Studies on 2-chloro-N-(p-tolyl)propanamide using Density Functional Theory (PrincipalTitle)
Published 2021
Part of Journal of Science and Technology · ISSN 2456-5660 · volume 06 · issue 01 · pages 88–96
Agents
- Sandeep Yadav (author)
- Amarendra Kumar (author)
- Longman Publishers (publisher)
Identifiers DOI 10.46243/jst.2021.v5.i3.pp88-96
Abstract
In the study of compound ‘2-chloro-N-(p-tolyl)propanamide’, which has been analyzed and studied with Density function method in combination of DFT/B3LYP method with basis set 6-311++G(d, p). This compound of propanamide family exhibits many biological activities and hence it is relevant to study. The Electronic properties related to molecule calculated by ‘frontier molecular orbitals’. The vibrational analysis for the compound performed at [B3LYP/6-311++G(d, p)] standard to study the various prominent vibrational modes for different atomic groups at respective frequencies. The DFT calculations provide optimized parameters which are helpful for information like bond length, dihedral angle, bond angel etc. The calculated reactivity parameters (global & local reactivity descriptors) of compound such as chemical potential, global softness, global hardness, Fukui function, local softness & electrophilicity indices etc. suggested about to electrophilic and nucleophilic sites. This holistic approach provides further details of compound for several utilities and pharmacological study and use
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| Element | Value | In the record |
|---|---|---|
| DOI Name DOI name | 10.46243/jst.2021.v5.i3.pp88-96 | doi |
| Referent Type referentType | Creation | referent |
| Referent Sub-Type referentSubType | JournalArticle — an article in a journal | type |
| Referent Name(s) referentName(s) | Quantum Chemical Studies on 2-chloro-N-(p-tolyl)propanamide using Density Functional Theory (PrincipalTitle) | titles |
| Basic Metadata basicMetadata | author: Sandeep Yadav author: Amarendra Kumar publisher: Longman Publishers published: 2021 part of: Journal of Science and Technology · ISSN 2456-5660 · vol. 06 · no. 01 · pp. 88–96 form: Digital · Visual · Language | agents, dates, container, language, structural_type, modes, characters |
| Referent Identifier(s) alternateIdentifier(s) | none besides the DOI | identifiers, relations (IsSameAs) |
| Registration Authority registrationAuthorityCode | Crossref — issued by Crossref (member 25296); held here as a copy | record.source_agency (our code, ra_doi_name, for names issued here once appointed) |
| Created Date issueDate | 2026-09-18 | record.registered (when the DOI name was first registered) |
| relatedIdentifiers | none needed — the descriptive metadata is in this record | container, relations (only where the descriptive metadata lives at another identifier) |
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|---|---|---|---|---|
| 1 | 29 Sep 2026, 10:00 PM | register registered at Crossref; record read from api.crossref.org | Administrator (admin) | 107 fields set · sha256 bac8b90ec592… |
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