Hyperconjugation and Hydrogen Bonding Interactions Effect with the Nonlinear Optical Features of 4-Chlorophenoxy Acetonitrile: An Experimental and DFT Methodology

References

• S.R. Marder, “Organic Nonlinear Optical Materials: Where We Have Been and Where we Are Going,” Chemical Communications, 2006, no. 2 (2006): 131–4. doi:10.1039/B512646K
   Google Scholar
• D. Gnanasoundar Iraiyadian, S. Joseph Vedhagiri, M. Govindarajan, and K. Parimala, “Molecular Dynamic Simulation Studies of 4-(Trifluoromethyl)Phenylacetonitrile,” Bulgarian Journal of Physics 48 (2021): 361–70. doi: https://www.bjp-bg.com/papers/bjp2021_4_361-370.pdf.
   Google Scholar
• https://pubchem.ncbi.nlm.nih.gov/compound/Acetonitrile.
   Google Scholar
• Spanish Ministry of Health, Acetonitrile, Summary Risk Assessment Report (Ispra (VA), Italy: European Chemicals Bureau, 2002) (Special Publication I.01.65, archived from the original (PDF) on 2008-12-17). https://echa.europa.eu/documents/10162/a783efd0-5ce8-4b3f-946e-d0191cfc6351.
   Google Scholar
• P. R. Spackman, M. J. Turner, J. J. McKinnon, S. K. Wolff, D. J. Grimwood, D. Jayatilaka and M. A. Spackman, "CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals" J. Appl. Cryst. 54 (2021): 1006-1011. https://doi.org/10.1107/S1600576721002910
   Google Scholar
• M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheese-Man, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, et al., Gaussian 09, Revision C.02 (Wallingford CT: Gaussian Inc., 2010).
   Google Scholar
• E.D. Glendening, A.E. Reed, J.E. Carpenter, and F. Weinhold, NBO Version 3.1TCI (Madison: University of Wisconsin, 1998).
   Google Scholar
• T. Sundius, “Scaling of ab Initio Force Fields by MOLVIB, Vib,” Vibrational Spectroscopy 29, no. 1–2 (2002): 89–95. doi:10.1016/S0924-2031(01)00189-8
   Web of Science ®Google Scholar
• T. Sundius, “Molvib – A Flexible Program for Force Field Calculations,” Journal of Molecular Structure 218 (1990): 321–6. doi:10.1016/0022-2860(90)80287-T
   Web of Science ®Google Scholar
• P.P. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs, and A. Vargha, “Combination of Theoretical ab Initio and Experimental Information to Obtain Reliable Harmonic Force Constants,” Journal of the American Chemical Society 105, no. 24 (1983): 7037–47. doi:10.1021/ja00362a005
   Web of Science ®Google Scholar
• T. Lu and F. Chen, “Multiwfn: A Multifunctional Wave Function Analyser,” Journal of Computational Chemistry 33, no. 5 (2012): 580–92. doi:10.1002/jcc.22885
   PubMed Web of Science ®Google Scholar
• W. Humphrey, A. Dalke, and K. Schulten, “VMD: Visual Molecular Dynamics,” Journal of Molecular Graphics 14, no. 1 (1996): 33–8. doi:10.1016/0263-7855(96)00018-5
   PubMedGoogle Scholar
• V. Krishnakumar and N. Prabavathi, “Scaled Quantum Chemical Calculations and FTIR, FT-Raman Spectral Analysis of 2-Methylpyrazine,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 72, no. 4 (2009): 743–7. doi:10.1016/j.saa.2008.11.012
   PubMed Web of Science ®Google Scholar
• M.H. Jamroz, J.C. Dobrowolski, and R. Brzozowski, “Vibrational Modes of 2,6-, 2,7-, and 2,3-Diisopropylnaphthalene. A DFT Study,” Journal of Molecular Structure 787, no. 1–3 (2006): 172–83. doi:10.1016/j.molstruc.2005.10.044
   Web of Science ®Google Scholar
• G. Socrates, Infrared and Raman Characteristic Group Frequencies – Tables and Charts, 3rd ed. (New York: Wiley, 2001).
   Google Scholar
• K. Hemachandran, P. Anbusrinivasan, S. Ramalingam, R. Aarthi, C.K. Nithya, "Structural activity analysis, spectroscopic investigation, biological and chemical properties interpretation on Beta Carboline using quantum computational methods," Heliyon 5, no.11 (2019): E02788.
   Google Scholar
• V. Balachandran, M. Murugan, V. Karpagam, M. Karnan, G. Ilango, "Conformational stability, spectroscopic (FT-IR & FT-Raman), HOMO–LUMO, NBO and thermodynamic function of 4-(trifloromethoxy) phenol" Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 130 (2014): 367-375. https://doi.org/10.1016/j.saa.2014.04.043
   Google Scholar
• G. Varsanyi, Assignments for Vibrational Spectra of Seven Hundred Benzene Derivatives, vol. 1 (London: Adam Hilger, 1974).
   Google Scholar
• J. A. Faniran, I. Iweibo, R. A. Oderinde, "Raman and infrared spectra of pentachloroaniline," Journal of Raman Spectroscopy 11, no. 6 (1981): 477-480. https://doi.org/10.1002/jrs.1250110610
   Google Scholar
• R.M. Silverstein, G.C. Bassler, and T.C. Morrill, Spectrometric Identification of Organic Compounds, 3rd ed. (New York: John Wiley & Sons, 1974).
   Google Scholar
• V. Vidhya, A. Austine, and M. Arivazhagan, “Molecular Structure, Aromaticity, Vibrational Investigation and Dual Descriptor for Chemical Reactivity on 1- Chloroisoquinoline Using Quantum Chemical Studies,” Results in Materials 6 (2020): 100097. doi:10.1016/j.rinma.2020.100097
   Google Scholar
• C.D. Vincy, J.D.D. Tarika, X.D.D. Dexlin, A. Rathika, and T.J. Beaula, “Exploring the Antibacterial Activity of 1, 2 Diaminoethane Hexanedionic Acid by Spectroscopic, Electronic, ELF, LOL, RDG Analysis and Molecular Docking Studies Using DFT Method,” Journal of Molecular Structure 1247 (2022): 131388. doi:10.1016/j.molstruc.2021.131388
   Web of Science ®Google Scholar
• R. Mohamed Asath, R. Premkumar, T. Mathavan, and A. Milton Franklin Benial, “Spectroscopic and Molecular Docking Studies on N, N-di-Tert-Butoxycarbonyl (Boc)-2-Amino Pyridine: A Potential Bioactive Agent for Lung Cancer Treatment,” Journal of Molecular Structure 1143 (2017): 415–23. doi:10.1016/j.molstruc.2017.04.117
   Web of Science ®Google Scholar
• H. Jacobsen, “Localized-Orbital Locator (LOL) Profiles of Chemical Bonding,” Canadian Journal of Chemistry 86, no. 7 (2008): 695–702. doi:10.1139/v08-052
   Web of Science ®Google Scholar
• B. Silvi and A. Savin, “Classification of Chemical Bonds Based on Topological Analysis of Electron Localization Functions,” Nature 371, no. 6499 (1994): 683–6. doi:10.1038/371683a0
   Web of Science ®Google Scholar
• B. Fathima Rizwana, J.C. Prasana, C.S. Abraham, and S. Muthu, “Spectroscopic Investigation, Hirshfeld Surface Analysis and Molecular Docking Studies on anti-Viral Drug Entecavir,” Journal of Molecular Structure 1164 (2018): 447–58. doi:10.1016/j.molstruc.2018.03.090
   Web of Science ®Google Scholar
• M. Sheik-Bahae, A.A. Said, T.H. Wei, D.J. Hagan, and E.W. Van Stryland, “Sensitive Measurement of Optical Nonlinearities Using a Single Beam,” IEEE Journal of Quantum Electronics 26, no. 4 (1990): 760–9. doi:10.1109/3.53394
   Web of Science ®Google Scholar