A series of eight membered cyclic borasiloxanes were synthesized and structurally characterized. The photophysical properties were investigated. HOMO–LUMO, hyperpolarizability and steric strain were computed by B3LYP/6-31+G** method.

Gopalakrishnan T

Department of Database Systems

School of Computer Science and Engineering

Vellore Campus

Thirumoorthy K

Department of Chemistry

School of Advanced Sciences

Palanisami N

Bhuvanesh N.S.P

Vellore Institute of Technology (VIT) is a private university located in&nbsp;Tamil Nadu, India. Founded in 1984, as Vellore Engineering College, the institution offers 20 undergraduate, 34 postgraduate, four integrated and four research programs. It has campuses in Vellore, Amravati, Bhopal and Chennai.

VIT is one of the top ranked private universities in India according to NIRF, THE and QS Rankings.&nbsp;Govt. of India has recognized&nbsp;VIT, Vellore as an&nbsp;Institution of Eminence. This has allowed VIT to take independent quality initiatives and move up in world ranking.

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VIT University

RSC Advances

New ferrocenyl Schiff bases [Fc─C(H)═N─C6H3(OH)(R)] (R = H (1), NO2 (2)) have been synthesized and characterized using various techniques. Compound 2 was further confirmed using single-crystal X-ray diffraction analysis. Solvatochromism studies of 2 showed redshift from nonpolar to polar solvents. In addition, results of fluorescence studies indicated excellent aggregation-induced emission properties. The quasi-reversible redox wave in electrochemical studies of the Schiff bases evidenced the electron transfer ability of ferrocene to the Schiff base (─C═N─) conjugation group. The second-order nonlinear optical (NLO) properties of 1 and 2 were investigated using the Kurtz–Perry powder technique and 2 showed an effect 1.46 times greater than that of urea reference. Although 2 crystallized in the P21/c centrosymmetric space group, NLO property was observed, due to non-covalent interactions (C─H⋅⋅⋅π). The band gaps were calculated using the diffuse reflectance spectroscopic method and 2 exhibited a low band gap of 2.9 eV which is due to the more electron-withdrawing nature of the nitro group. Quantum chemical calculations were performed on the synthesized compounds using the density functional theory (DFT) and time-dependent DFT approach. The theoretical studies showed that the band gap for the Schiff bases was 3.8 eV (1) and 3.2 eV (2) and they can be considered as candidates for use in optical applications. © 2018 John Wiley & Sons, Ltd.

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Eight membered cyclic-borasiloxanes: synthesis, structural, photophysical, steric strain and DFT calculations

Journal	Data powered by TypesetRSC Advances
Publisher	Data powered by TypesetRoyal Society of Chemistry (RSC)
ISSN	20462069
Open Access	No