Photosensitivity, substituent and solvent-induced shifts in UV-visible absorption bands of naphthyl-ester liquid crystals: a comparative theoretical approach

References

• Borshch V, Shiyanovskii SV, Lavrentovich OD. Nanosecond electro-optic switching of a liquid crystal. Phys Rev Lett. 2013;111:107802:1–5.
   Web of Science ®Google Scholar
• Nandia R, Singhb HK, Singh SK, Singh B, Singha RK. Synthesis, characterisation, mesomorphic investigation and temperature-dependent Raman study of a novel calamitic liquid crystal: methyl 4-(4’-n-alkoxybenzylideneamino) benzoate. Liq Cryst. 2013;40:884–899.
   Web of Science ®Google Scholar
• Eremin A, Jakli A. Polar bent-shape liquid crystals-from molecular bend to layer splay and chirality. Soft Matter. 2013;9:615–637.
   Web of Science ®Google Scholar
• Praveen PL, Ojha DP. Study of phase behaviour of N-n-undecyl-D-gluconamide having v-shaped conformation-a molecular simulation approach. Z Naturforsch. 2012;67a:210–216.
   Google Scholar
• Chen BG, Ackerman PJ, Alexander GP, Kamien RD, Smalyukh II. Generating the Hopf fibration experimentally in nematic liquid crystals. Phys Rev Lett. 2013;110:1–5.
   Web of Science ®Google Scholar
• Zeng X, Kieffer R, Glettner B, Nürnberger C, Liu F, Pelz K, Prehm M, Baumeister U, Hahn H, Lang H, Gehring GA, Weber CHM, Hobbs JK, Tschierske C, Ungar G. X-shaped molecules undergo reversible thermal transitions between phase-separated and mixed states. Science. 2011;331:1302–1306.
   PubMed Web of Science ®Google Scholar
• Yang DK, Wu ST. Fundamentals of liquid crystal devices. Hoboken (NJ): Wiley; 2006.
   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
• Yoshizawa A. Material design for blue phase liquid crystals and their electro-optical effects. RSC Adv. 2013;3:25475–25497.
   Web of Science ®Google Scholar
• Rahman ML, Hegde G, Yusoff MM, Malek MNFA, Srinivasa HT, Kumar S. New pyrimidine-based photo-switchable bent-core liquid crystals. New J Chem. 2013;37:2460–2467.
   Web of Science ®Google Scholar
• Koch W, Holthausen MC. A Chemist’s guide to density functional theory. Weinheim: Wiley-VCH; 2000.
   Google Scholar
• Praveen PL, Ojha DP. Structure and electronic absorption spectra of nematogenic alkoxycinnamic acids – a comparative study based on semiempirical and DFT methods. J Mol Modeling. 2012;18:1513–1521.
   PubMed Web of Science ®Google Scholar
• Bene JD, Jaffe HH. Use of the CNDO method in spectroscopy. I. benzene, pyridine, and the diazines. J Chem Phys. 1968;48:1807–1813.
   Web of Science ®Google Scholar
• Bene JD, Jaffe HH. Use of the CNDO method in spectroscopy. II five-membered rings. J Chem Phys. 1968;48:4050–4055.
   Web of Science ®Google Scholar
• Bene JD, Jaffe HH. Use of the CNDO method in spectroscopy. III. monosubstituted benzenes and pyridines. J Chem Phys. 1968;48:1221–1229.
   Web of Science ®Google Scholar
• Bene JD, Jaffe HH. Use of the CNDO method in spectroscopy. IV. small molecules: spectra and ground state properties. J Chem Phys. 1968;48:1126–1129.
   Google Scholar
• Ellis RL, Kuehnlenz G, Jaffe HH. The use of CNDO method in spectroscopy. Theor Chim Acta. 1972;26:131–140.
   Google Scholar
• Bacon AD, Zerner MC. An intermediate neglect of differential overlap theory for transition metal complexes: Fe, Co and Cu chlorides. Theor Chim Acta. 1979;53:21–54.
   Google Scholar
• Zerner MC, Loew GH, Kirchner RF, Westerhoff UTM. An intermediate neglect of differential overlap technique of transition-metal complexes. Journal of the American Chemical Society. 1980;102:589–599.
   Web of Science ®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
• 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
• Hori K, Kimishima MK, Yagi TM. Intermolecular interactions studied by crystal Structure analysis II. Naphthyl-ester liquid crystals. Mol Cryst Liq Cryst. 2005;438:1565–1571.
   Web of Science ®Google Scholar
• Chia WL, Lin CW. Synthesis and thermotrophic studies of a novel series of nematogenic liquid crystals 2-(6-alkoxynaphthalen-2-yl)5-cyanopyridines. Liq Cryst. 2013;40:922–931.
   Web of Science ®Google Scholar
• Thaker BT, Patel BS, Dhimmar YT, Chothani NJ, Solanki DB, Patel N, Patel KB, Makawana U. Mesomorphic studies of novel azomesogens having a benzothiazole core: synthesis and characterisation. Liq Cryst. 2013;40:237–248.
   Web of Science ®Google Scholar
• Kovarova A, Kozmik V, Svoboda J, Novotna V, Glogarova M, Pociecha D. Naphthalene-based bent-shaped liquid crystals with a semifluorinated terminal chain. Liq Cryst. 2012;39:755–767.
   Web of Science ®Google Scholar
• Thaker BT, Chothani NJ, Dhimmar YT, Patel BS, Solanki DB, Patel NB, Kanojiya JB, Tandel RS. Synthesis, characterisation and liquid crystalline properties of some Schiff base-ester central linkage involving 2, 6-disubstituted naphthalene ring system. Liq Cryst. 2012;39:551–569.
   Web of Science ®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. A new dynamical correlation functional and implications for exact exchange mixing. J Chem Phys. 1996;104:1040–1042.
   Web of Science ®Google Scholar
• Korlacki R, Steiner M, Meixner AJ, Vij AJ, Hird MJ. Conformational distribution of a ferroelectric liquid crystal revealed using fingerprint vibrational spectroscopy and the density functional theory. J Chem Phys. 2007;126:1–4.
   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
• Matsuura A, Sato H, Sutoyama W, Takahashi A, Sakurai M. AM1, PM3, and PM5 calculations of the absorption maxima of basic organic dyes. J Mol Struct Theochem. 2008;860:119–127.
   Web of Science ®Google Scholar
• Praveen PL, Ojha DP. Computational analysis of molecular properties and spectral characteristics of cyano-containing liquid crystals: role of alkyl chains. Phys Rev E. 2011;83:1–7.
   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
• Pedretti A, Villa L, Vistoli G. VEGA: a versatile program to convert, handle and visualize molecular structure on windows-based PCs. J Mol Graph Model. 2002;21:47–49.
   PubMed Web of Science ®Google Scholar
• Bernasconi L, Baerends EJ. A frontier orbital study with ab initio molecular dynamics of the effects of solvation on chemical reactivity: solvent-induced orbital control in FeO-activated hydroxylation reactions. J Am Chem Soc. 2013;135:8857–8867.
   PubMed Web of Science ®Google Scholar
• Hanemann T, Bohm MC, Haase W, Wu ST. Calculation of UV/VIS absorption spectra of liquid crystals and dye molecules. Liq Cryst. 1992;11:917–927.
   Web of Science ®Google Scholar
• Mujahid A, Stathopulos H, Lieberzeit PA, Dickert FL. Solvent vapour detection with cholesteric liquid crystals-optical and mass-sensitive evaluation of the sensor mechanism. Sensors. 2010;10:4887–4897.
   PubMed Web of Science ®Google Scholar
• Dole M. The radiation chemistry of macromolecules. New York (NY): Academic; 1972.
   Google Scholar
• Levine IN. Quantum chemistry. Upper Saddle River (NJ): Pearson Education Inc.; 2009.
   Google Scholar
• McConnell H. Effect of polar solvents on the absorption frequency of n→π* electronic transitions. J Chem Phys. 1952;20:700–704.
   Web of Science ®Google Scholar