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Spectroscopic characterization, molecular structure, NBO analysis, dielectric studies and biological activities of 4-(3-aminophenyl) benzonitrile

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Abstract

The molecular structure of 4-(3-aminophenyl)benzonitrile (AP-PhCN) were studied with Density Functional Theory. The calculated wavenumbers can be well supported by the experimental analysis of the vibrational modes of 4-(3-aminophenyl)benzonitrile. The complete assignments of AP-PhCN have been performed on the basis of experimental data and potential energy distribution (PED) of the vibrational modes. Through natural bond orbital (NBO) analysis, the charge delocalization within the molecule has been studied.The molecular electrostatic potential (MEP) map shows various active regions of the charge distribution on the chemical structure. In addition, dielectric quantities like dielectric constant at microwave frequency, optical frequency, relaxation time and static dielectric constant have also been determined. The results indicate the heterointeraction arises owing to the hydrogen bonding made between the C≡N of AP-PhCN and –OH group. Further, thermodynamic properties such as enthalphy and entropy have also been investigated. The molecular docking studies are also performed to explore the interaction between the AP-PhCN and Influenza endonuclease inhibitor.

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Acknowledgements

The authors gratefully acknowledge Department of Physics, SRM Institute of Science and Technology, Ramapuram, Chennai- 600089 for the support.

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Authors and Affiliations

  1. Department of Physics, The Gandhigram Rural Institute-Deemed to be University, Gandhigram, Dindigul, Tamilnadu, 624302, India

    G. Mariappan

  2. Department of Physics, SRM Institute of Science & Technology, Ramapuram Campus, Chennai, Tamil Nadu, 600 089, India

    T. Beena & L. Sudha

  3. Department of Physics, FEAT, Annamalai University, Annamalainagar, Chidambaram, Tamilnadu, 608002, India

    N. Sundaraganesan

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  1. G. Mariappan
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Correspondence to T. Beena.

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On behalf of all authors, the corresponding author states that there is no conflict of interest. All authors have participated in (a) conception and design, or analysis and interpretation of the data; (b) drafting the article or revising it critically for important intellectual content; and (c) approval of the final version. This manuscript has not been submitted to, nor is under review at, another journal or other publishing venue. The authors have no affiliation with any organization with a direct or indirect financial interest in the subject matter discussed in the manuscript.

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Mariappan, G., Beena, T., Sudha, L. et al. Spectroscopic characterization, molecular structure, NBO analysis, dielectric studies and biological activities of 4-(3-aminophenyl) benzonitrile. Proc.Indian Natl. Sci. Acad. 88, 292–299 (2022). https://doi.org/10.1007/s43538-022-00086-1

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