Cite this DOI

Yadav, S., & Kumar, A. (2021). Quantum Chemical Studies on 2-chloro-N-(p-tolyl)propanamide using Density Functional Theory. *Journal of Science and Technology*, *06*(01), 88–96. https://doi.org/10.46243/jst.2021.v5.i3.pp88-96

@article{yadav2021quantum,
  author    = {Yadav, Sandeep and Kumar, Amarendra},
  title     = {{Quantum Chemical Studies on 2-chloro-N-(p-tolyl)propanamide using Density Functional Theory}},
  journal   = {Journal of Science and Technology},
  year      = {2021},
  volume    = {06},
  number    = {01},
  pages     = {88--96},
  publisher = {Longman Publishers},
  issn      = {2456-5660},
  doi       = {10.46243/jst.2021.v5.i3.pp88-96},
  url       = {https://doi.org/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}
}

TY  - JOUR
TI  - Quantum Chemical Studies on 2-chloro-N-(p-tolyl)propanamide using Density Functional Theory
AU  - Yadav, Sandeep
AU  - Kumar, Amarendra
JO  - Journal of Science and Technology
PY  - 2021
DA  - 2021///
VL  - 06
IS  - 01
SP  - 88
EP  - 96
PB  - Longman Publishers
SN  - 2456-5660
AB  - 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
DO  - 10.46243/jst.2021.v5.i3.pp88-96
UR  - https://doi.org/10.46243/jst.2021.v5.i3.pp88-96
ER  -

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    "DOI": "10.46243/jst.2021.v5.i3.pp88-96",
    "URL": "https://doi.org/10.46243/jst.2021.v5.i3.pp88-96",
    "title": "Quantum Chemical Studies on 2-chloro-N-(p-tolyl)propanamide using Density Functional Theory",
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    "author": [
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                2021
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    "publisher": "Longman Publishers",
    "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",
    "ISSN": "2456-5660"
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From the record as registered (version 1) — the record and its history. Programs: https://registry.smartscholars.in/api.php?action=cite&doi=10.46243%2Fjst.2021.v5.i3.pp88-96 gives all four in one JSON answer.