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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 121, 2023 - Issue 14
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Research Article

Molecular geometries, vibrational spectra and electronic properties of biphenyl nematic liquid crystals: a quantum chemical analysis

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Article: e2210957 | Received 03 Apr 2023, Accepted 29 Apr 2023, Published online: 11 May 2023

References

  • T. Kato, N. Mizoshita and K. Kishimoto, Angew. Chem., Int. Ed. 45, 38–68 (2005). doi:10.1002/anie.200501384
  • J.W. Goodby, I.M. Saez, S.J. Cowling, V. Gortz, M. Draper, A.W. Hall, S. Sia, G. Cosquer, S.-E. Lee and E.P. Raynes, Angew. Chem., Int. Ed. 47, 2754–2787 (2008). doi:10.1002/anie.200701111
  • C. Tschierske, Chem. Soc. Rev. 36, 1930–1970 (2007). doi:10.1039/b615517k
  • S. Choudhary and J. Mater, Sci. Mater. Electron. 29, 10517–10534 (2018). doi:10.1007/s10854-018-9116-y
  • M.Q. Al-Gunaid, A.M. Saeed, N.K. Subramani, B.S. Madhukar and J. Mater, Sci. Mater. Electron. 28, 8074–8086 (2017). doi:10.1007/s10854-017-6513-6
  • H.K. Bisoyiand and Q. Li, Chem. Rev. 122, 4887–4926 (2022). doi:10.1021/acs.chemrev.1c00761
  • M. Todisco, T.P. Fraccia, G.P. Smith, A. Corno, L. Bethge, S. Klussmann, E.M. Paraboschi, R. Asselta, D. Colombo, G. Zanchetta, N.A. Clark and T. Bellini, ACS Nano. 12, 9750–9762 (2018). doi:10.1021/acsnano.8b05821
  • P.K. Tripathi, D.P. Singh, T. Yadav, V. Singh, A.K. Srivastava and Y.S. Negi, Opt. Mater. 135, 113298 (2023). doi:10.1016/j.optmat.2022.113298
  • R.H. Janeczek, K. Duale, W. Sikorska, M. Godzierz, A. Kordyka, A. Marcinkowski, A. Hercog, M. Musioł, M. Kowalczuk, D. Christova and J. Rydz, ACS Sustainable Chem. Eng. 10, 3323–3334 (2022). doi:10.1021/acssuschemeng.1c08282
  • S. Prasad and D.P. Ojha, Acta Physica Polonica A. 132, 1383–1386 (2017). doi:10.12693/APhysPolA.132.1383
  • S. Al-Zangana, M. Iliut, G. Boran, M. Turner, A. Vijayaraghavan and I. Dierking, Sci. Rep. 6, 31885-1-10 (2016). doi:10.1038/srep31885
  • M. Mrukiewicz, P. Perkowski, K. Garbat and R. Dąbrowski, Liquid Crystals. 41, 1537–1544 (2014). doi:10.1080/02678292.2014.932451
  • M.A.A.H. Allah, A.A. Balakit, H.I. Salman, A.A. Abdulridha and Y. Sert, J. Adh. Sci. Tech 37, 525–547 (2023). doi:10.1080/01694243.2022.2034588
  • A.A. Balakit, S.Q. Makki, Y. Sert, F. Ucun, M.B. Alshammari, P. Thordarson and G.A. El-Hiti, Sup.Chem. 32, 519–526 (2020). doi:10.1080/10610278.2020.1808217
  • K. Karrouchi, S.A. Brandán, Y. Sert, H. El-marzouqi, S. Radi, M. Ferbinteanu, M.E.A. Faouzi, Y. Garcia, and M. Ansar, J. Mole. Stru. 1225 , 129072 (2021). doi:10.1016/j.molstruc.2020.129072
  • Y. Sert, Ç Crack and F. Ucun, Spect. Chem. Acta. A. 107, 248–255 (2013). doi:10.1016/j.saa.2013.01.046
  • K. Karrouchi, S.A. Brandán, Y. Sert, M.E. Karbane, S. Radi, M. Ferbinteanu, Y. Garcia, and M. Ansar, J. Mole. Stru 1225, 129072 (2021). doi:10.1016/j.molstruc.2020.129072
  • C.S. Abraham, S. Muthu, J.C. Prasana, S. Armaković, S.J. Armaković, F. Rizwana B, B. Geoffrey and H.A.R. David, Spect. Chem. Acta A. 222, 117188-1-16 (2019). doi:10.1016/j.saa.2019.117188
  • S. Muthu, J.U. Maheswari and T. Sundius, Spect. Chem. Acta A. 108, 307–318 (2013). doi:10.1016/j.saa.2013.02.022
  • E.I. Paulraj and S. Muthu, Spect. Chem. Acta A. 108, 38–49 (2013). doi:10.1016/j.saa.2013.01.061
  • M.H. Rahuman, S. Muthu, B.R. Raajaraman, M. Raja and H. Umamahesvari, Heliyon. 6, e04976-1-11 (2020). doi:10.1016/j.heliyon.2020.e04976
  • S. Muthu and A. Prabhakaran, Spect. Chem. Acta A. 129, 184–192 (2014). doi:10.1016/j.saa.2014.03.050
  • T. Yadav, A.K. Vishwkarma, M. Mandal, I. Karmakar, A. Pathak, G. Brahmachari, P.K. Tripathi, A.K. Maddheshiya, N.P. Yadav and C. Mahapatra, J. Mol. Struct. 1284, 135347-1-9 (2023). doi:10.1016/j.molstruc.2023.135347
  • M. Khalid, M.U. Khan, I. Shafiq, R. Hussain, A. Ali, M. Imran, A.A.C. Braga, M.F. Rehman and M.S. Akram, Roy. Soc. Open. Sci. 8, 210570-1-14 (2021). doi:10.1098/rsos.210570
  • M. Khalid, M.U. Khan, I. Shafiq, R. Hussain, K. Mahmood, A. Hussain, R. Jawaria, A. Hussain, M. Imran, M.A. Assiri, A. Ali, M.F. Rehman, K. Sun, and Y. Li, Arab. J. Chem. 14 (8), 103295–103308 (2021). doi:10.1016/j.arabjc.2021.103295.
  • M. Khalid, M.N. Arshad, S. Murtaza, I. Shafiq, M. Haroon, A.M. Asiri, S.F. de Alcântara Morais and A.A.C. Braga, RSC Adv. 12, 13412–13427 (2022).
  • M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr, J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox. Gaussian 09, Revision E.01, GAUSSIAN 09, Inc., Wallingford CT 2013
  • A.D. Becke, J. Chem.Phys. 84, 4524–4529 (1986). doi:10.1063/1.450025
  • C. Lee, W. Yang and R.G. Parr, Phys. Rev. B. 37, 785–789 (1988). doi:10.1103/PhysRevB.37.785
  • TK. Roy Dennington and JM. Gauss View, Version 5, Semichem Inc, Shawnee Mission KS, (2009).
  • T. Sundius, J. Mol. Struct. 218, 321–326 (1990). doi:10.1016/0022-2860(90)80287-T
  • T. Sundius, Vib. Spectrosc. 29, 89–98 (2002). doi:10.1016/S0924-2031(01)00189-8
  • G. Keresztury, S. Holly, G. Besenyei, J. Varga, A. Wang and J.R. Durig, Spect. Chim. Acta A. 49A (1993), 2007–2017 (2007).
  • G. Keresztury, Raman Spectroscopy: Theory, edited by J.M. Chalmers, P.R. Griffth (Eds.), 1, John Wiley & Sons Ltd., New York. 2002, p. 1–89.
  • I. Khan, M. Khalid, M. Adeel, S. Niaz, I. Shafiq and S. Muhammad, A. A. C. Braga. 1237, 130408–130418 (2021).
  • W.A. Siddiqui, M. Khalid, A. Ashraf, I. Shafiq, M. Parvez, M. Imran, A. Irfan, M. Hanif, M.U. Khan, F. Sher and A. Ali, Appl Organomet Chem. 36 (1), e6464–e6481 (2022). doi:10.1002/aoc.6464
  • S. Prasad and D.P. Ojha, Molecular Crystals & Liquid Crystals. 682, 27–43 (2019). doi:10.1080/15421406.2019.1655975
  • E. Lewars, Computational Chemistry - Introduction to the Theory and Applications of Molecular and Quantum Mechanics (Kluwer Academic Publishers, Dordrecht, 2003).
  • M. Silverstein, G.C. Basseter and C. Morill, Spectrometic Identification of Organic Compounds (Wiley, New York, NY, 1981).
  • S. Ayyappan, et al., Spectrochim. Acta A. 77, 264–275 (2010). doi:10.1016/j.saa.2010.05.021
  • T. Yadav, G. Brahmachari, I. Karmakar, P. Yadav, A. Agarwal, V. Mukherjee, B.P. Bag, S. Srivastav, A. Vats, A.K. Prasad, G.N. Pandey, A. Pathak and N.K. Dubey, Chem. Phys. Lett. 762, 133566–133575 (2020). doi:10.1016/j.cplett.2020.138124
  • T. Yadav and V. Mukherjee, Spect. Chim. Acta A. 202, 222–237 (2018). doi:10.1016/j.saa.2018.05.040
  • T. Yadav and V. Mukherjee, Spect. Chim. Acta A. 206, 263–277 (2019). doi:10.1016/j.saa.2018.08.014
  • T. Yadav and V. Mukherjee, J. Mol. Struct. 1147, 702–771 (2017). doi:10.1016/j.molstruc.2017.06.140
  • I. Shafiq, M. Khalid, M.A. Asghar, M. Adeel, M.F. Rehman, A. Syed, A.H. Bahkali, A.M. Elgorban and M.S. Akram, J. Mat. Res. Tech. 24, 1882–1896 (2023). doi:10.1016/j.jmrt.2023.03.077
  • L. Pauling, The Nature of Chemical Bond third ed., (Cornell University Press, New York, 1960).
  • R.T. Sanderson, Science. 121, 207–208 (1955). doi:10.1126/science.121.3137.207
  • R.S. Mulliken, J. Chem. Phys. 23, 1833–1184 (1955). doi:10.1063/1.1740588
  • R.G. Parr and R.G. Pearson, J. Am. Chem. Soc. 105, 7512–7516 (1983). doi:10.1021/ja00364a005
  • N.P. Yadav, A.K. Vishwkarma, K. Kumar, A. Vats, A. Pathak, R. Kumar, V. Mukerjee, S. Moharana, T. Yadav, C. Mahapatra and S. Srivastava, Phase Trans. 95, 475–485 (2022). doi:10.1080/01411594.2022.2085101
  • C.S. Gunasekaran, S. Kumaresan, R. Arunbalaji, G. Anand and S. Srinivasan, J. Chem. Sci. 120, 315–324 (2008). doi:10.1007/s12039-008-0054-8
  • A.E. Reed and F. Weinhold, J. Chem. Phys. 83, 1736–1740 (1985). doi:10.1063/1.449360
  • A.E. Reed, R.B. Weinstock and F. Weinhold, J. Chem. Phys. 83, 735–746 (1985). doi:10.1063/1.449486
  • A.E. Reed and F. Weinhold, J. Chem. Phys. 78, 4066–4073 (1983). doi:10.1063/1.445134
  • J.P. Foster and F. Weinhold, J. Am. Chem. Soc. 102, 7211–7218 (1980). doi:10.1021/ja00544a007

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