Role of molecular interactions and end chain length on the photosensitivity of liquid crystalline alkyl cyanobiphenyl dimers – UV absorption-based approach through DFT calculations

References

• Capar MI, Cebe E. Odd–even effects in the homologous series of alkyl-cyanobiphenyl liquid crystals: a molecular dynamics study. J Comput Chem. 2007;28:2140–2146.
   PubMed Web of Science ®Google Scholar
• Ojha DP, Praveen PL. Theoretical study on liquid crystal cyanobiphenyls: phase stability and phase behaviour. J Phys Chem Solids. 2013;74:1653–1659.
   Web of Science ®Google Scholar
• Palermo MF, Pizzirusso A, Muccioli L, Zannoni C. An atomistic description of the nematic and smectic phases of 4-n-octyl-4′-cyanobiphenyl (8CB). J Chem Phys. 2013;138:204901- 1–17.
   PubMed Web of Science ®Google Scholar
• Zgura I, Moldovan R, Beica T, Frunza S. Temperature dependence of the density of some liquid crystals in the alkyl cyanobiphenyl series. Cryst Res Technol. 2009;44:883–888.
   Web of Science ®Google Scholar
• Patricio P, Leal CR, Pinto LFV, Boto A, Cidade MT. Electro-rheology study of liquid crystal cyanobiphenyls: experimental and theoretical treatment. Liq Cryst. 2011;39:25–37.
   Web of Science ®Google Scholar
• Praveen PL, Ojha DP. Calculation of spectral shifts in UV-visible region and photoresponsive behaviour of fluorinated liquid crystals: effect of solvent and substituent. Mat Chem Phys. 2012;135:628–634.
   Web of Science ®Google Scholar
• Venuti E, Valle RGD, Bilotti I, Brillante A, Cavallini M, Cal A, Geerts YH. Absorption, photoluminescence, and polarized Raman spectra of a four fold alkoxy-substituted phthalocyanine liquid crystal. J Phys Chem. 2011;C115:12150–12157.
   Google Scholar
• Manabe T, Sonoyama K, Takanishi Y, Ishikawa K, Takezoe H. Toward a practical application of cholesteric liquid crystals to tunable lasers. J Mat Chem. 2011;18:3040–3043.
   Web of Science ®Google Scholar
• Praveen PL, Ojha DP. Calculation of spectral shifts in UV-visible region and photoresponsive behaviour of fluorinated liquid crystals: solvent and alkyl chain length effects. J Mol Liq. 2012;169:110–116.
   Web of Science ®Google Scholar
• Praveen PL, Ojha DP. Structure and electronic absorption spectra of nematogenic alkoxy cinnamic acids: a comparative study based on semiempirical and DFT methods. J Mol Model. 2012;18:1513–1521.
   PubMed Web of Science ®Google Scholar
• Shabatina TI, Vovk EV, Kovalevskaya NV, Sergeev GB. The electronic absorption spectra and molecular aggregate formation in vacuum deposited films of mesogenic cyanobiphenyls and their solutions. Mol Cryst Liq Cryst. 2001;366:255–262.
   Web of Science ®Google Scholar
• Fujimoto K, Hayashi S, Hasegawa J, Nakatsuji H. Theoretical studies on the colour-tuning mechanism in retinal proteins. J Chem Theo Comput. 2007;3:605–618.
   PubMed Web of Science ®Google Scholar
• Nakatani N, Hasegawa J, Nakatsuji H. Red light in chemiluminescence and yellow-green light in bioluminescence: color-tuning mechanism of firefly, Photinus pyralis, studied by the symmetry-adapted cluster-configuration interaction method. J Am Chem Soc. 2007;129:8756–8765.
   PubMed Web of Science ®Google Scholar
• Yu TC, Lo YL, Huang RR. Determination of azimuthal anchoring strength in twisted nematic liquid crystal cells using heterodyne polarimeter. Opt Exp. 2010;18:21169–21182.
   PubMed Web of Science ®Google Scholar
• Koch W, Holthausen MC. A chemist's guide to density functional theory. Weinheim: Wiley-VCH;2000.
   Google Scholar
• Stratmann RE, Scuseria GE, Frisch MJ. An efficient implementation of time-dependent density functional theory for the calculation of excitation energies of large molecules. J Chem Phys. 1998;109:8218–8224.
   Web of Science ®Google Scholar
• Zerner MC, Loew GH, Kirchner RF, Westerhoff UTM. An intermediate neglect of differential overlap technique for spectroscopy of transition-metal complexes. Ferrocene. J Am Chem Soc. 1980;102:589–599.
   Web of Science ®Google Scholar
• Head JD, Zerner MC. An approximate Hessian for molecular geometry optimization. Chem Phys Lett. 1986;131:359–366.
   Web of Science ®Google Scholar
• Edwalds WD, Zerner MC. A generalized restricted open-shell Fock operator. Theor Chim Acta. 1987;72:347–361.
   Google Scholar
• Cornaton Y, Franck O, Teale AM, Fromager E. Analysis of double hybrid density functionals along the adiabatic connection. Mol Phys. 2013;111:1275–1294.
   Web of Science ®Google Scholar
• Becke AD. Density functional thermochemistry. IV. A new dynamical correlation functional and implications for exact exchange mixing. J Chem Phys. 1996;104:1040–1042.
   Web of Science ®Google Scholar
• Hohenberg P, Kohn W. Inhomogeneous electron gas. Phys Rev. 1965;136:B864–B871.
   Web of Science ®Google Scholar
• Kohn W, Sham LJ. Self-consistent equations including exchange and correlation effects. Phys Rev. 1965;140:A1133–A1188.
   Web of Science ®Google Scholar
• Jones RO, Gunnarsson O. The density functional formalism, its application and prospects. Rev Mod Phys. 1989;61:689–746.
   Web of Science ®Google Scholar
• Neese FA. A spectroscopy oriented configuration interaction procedure. J Chem Phys. 2003;119:9428–9444.
   Web of Science ®Google Scholar
• Kuribayashi M, Hori K. Crystal structures of 4-cyano-4′-hexylbiphenyl (6CB) and 4-cyano-4′-heptylbiphenyl (7CB) in relation to odd-even effects. Liq Cryst. 1999;26:809–815.
   Web of Science ®Google Scholar
• He GS, Lin TC, Prasad PN, Cho CC, Yu LJ. Optical power limiting and stabilization using a two-photon absorbing neat liquid crystal in isotropic phase. Appl Phys Lett. 2003;82: 4717–4719.
   Web of Science ®Google Scholar
• Maksic ZB, editor. Theoretical models of chemical binding: Part-3, molecular spectroscopy, electronic structure, and intermolecular interactions. Dordrecht: Springer-Verlag; 1991.
   Google Scholar
• Mukhopadhyay D, Hayden GW, Soos ZG. Molecular excitation approach to spin charge crossovers in dimerized Hubbard and excitonic bands. Phys Rev. 1995;B51:9476–9492.
   Web of Science ®Google Scholar