R. Vijay Solomon

Bio: R. Vijay Solomon is an academic researcher from Bharathidasan University. The author has contributed to research in topics: Density functional theory & Hydrogen bond. The author has an hindex of 6, co-authored 6 publications receiving 192 citations. Previous affiliations of R. Vijay Solomon include University of South Carolina & Madras Christian College.

Tuning nonlinear optical and optoelectronic properties of vinyl coupled triazene chromophores: a density functional theory and time-dependent density functional theory investigation

Abstract: Triazenes are a unique class of polyazo compounds containing three consecutive nitrogen atoms in an acyclic arrangement and are promising NLO candidates. In the present work, a series of 15 donor-π-acceptor type vinyl coupled triazene derivatives (VCTDs) with different acceptors (−NO2, −CN, and −COOH) have been designed, and their structure, nonlinear response, and optoelectronic properties have been studied using density functional theory and time-dependent density functional theory methods. B3LYP/6-311g(d,p) optimized geometries of the designed candidates show delocalization from the acceptor to donor through a π-bridge. Molecular orbital composition analysis reveals that HOMO is stabilized by the π-bridge, whereas acceptors play a major role in the stabilization of LUMO. Among the three acceptors, nitro derivatives are found to be efficient NLO candidates, and tri- and di-substituted cyano and carboxylic acid derivatives also show reasonably good NLO response. The effect of solvation on these propertie...

Synthesis, DNA binding and docking studies of copper(II) complexes containing modified phenanthroline ligands

Abstract: Copper(II) complexes, [Cu(Hsal)(L)(ClO4)] (where Hsal = salicylaldehyde, 1: L = dpqC = dipyrido[3,2-a:2′,3′-c](6,7,8,9-tetrahydro)phenazine and 2: L = dppz = dipyrido[3,2-a:2′,3′-c]phenazine), were synthesized and characterized using elemental analysis and spectroscopic methods. Single-crystal XRD on 1 confirms the presence of square pyramidal geometry around Cu(II). DNA interaction studies were performed for both the complexes using UV–visible, fluorescence and circular dichroism spectroscopic techniques, and viscosity. These complexes bind with DNA through partial intercalation. Molecular docking studies confirm our experimental findings of mode of binding of our complexes with DNA.

Ultrasonic, spectrophotometric and theoretical studies of sigma and PI interactions of iodine with substituted benzene

Abstract: The charge transfer (CT) interaction between three structurally different benzenoid compounds (donors), namely, chlorobenzene (1), phenol (2), anisole (3), and iodine (I2, acceptor) were investigated by experimental methods (ultrasonic and UV-Visible analysis) and theoretical calculations. Notably, strong solute–solute interactions and the existence of a CT type of interaction between 1–3 and I2 is clearly analyzed from the trend in acoustical and excess thermo acoustical parameters with concentration at 303 K in an n-hexane medium. The formation of 1 : 1 complexes between iodine and 1–3 was established by the UV-visible spectroscopic method. The structure and stabilization energies of 1–3 and I2 were further calculated by DFT calculations. Among the σ- and π-type interactions, a π-type complex (1a–3a) with an atom-centered orientation is found to be the preferred and stable geometry for all the CT complexes. The stability constant of the CT complexes was calculated by spectroscopic and ultrasonic methods, which show a similar trend with the DFT computed stabilization energies. Furthermore, AIM and NBO analyses were used to quantify the nature of the stabilizing interactions that exist in 1–3 and the I2 CT complexes. Our computed results are in good agreement with the experimental observations.

The nature of hydrogen bonding in R22(8) crystal motifs – a computational exploration

Abstract: R22(8), a commonly occurring motif in organic crystals, has been examined here through ab initio and density functional theory (DFT) methods. The 11 R22(8) motifs reported by Allen et al. have been classified into five types; their structural features, hydrogen-bonding patterns and the kind of interactions stabilising these motifs have been studied. Results reveal that the electronegativity of donor atoms plays a major role in directing the hydrogen bonds, whereas their positions in the motif have been found to be less important. Quantum theory of atoms in molecules (QTAIM) and reduced density gradient-based non-covalent-interaction analyses have been used to understand the weak interactions between monomers. Homonuclear interactions within the motifs have been found to be stronger with higher covalent character at the bond critical points than heteronuclear interactions. In addition, a localised molecular orbital energy decomposition analysis (LMOEDA) has been accomplished to provide useful insight into ...

Synthesis and optical nonlinear property of Y-type chromophores based on double-donor structures with excellent electro-optic activity

Abstract: New Y-type chromophores FTC-yh1 and FTC-yh2 containing bis(N,N-diethyl)aniline as a novel electron-donor, thiophene as a π-conjugated bridge and tricyanofuran (TCF) as an acceptor have been synthesized and systematically investigated in this paper. Density functional theory (DFT) was used to calculate the HOMO–LUMO energy gaps and first-order hyperpolarizability (β) of these chromophores. These chromophores showed better thermal stability with their decomposition temperatures all above 240 °C. Most importantly, the high molecular hyperpolarizability of these chromophores can be effectively translated into large electro-optic (EO) coefficients (r33) in poled polymers. The doped film-A containing 25 wt% chromophore FTC-yh1 displayed a value of 149 pm V−1 at 1310 nm, and the doped film-B containing FTC-yh2 showed a value of 143 pm V−1 at the concentration of 25 wt%. These values are almost four times higher than the EO activity of usually reported traditional single (N,N-diethyl)aniline nonlinear optical (NLO) chromophores FTC. High r33 values indicated that the double donors of the bis(N,N-diethyl)aniline unit can efficiently improve the electron-donating ability and reduce intermolecular electrostatic interactions, thus enhancing the macroscopic EO activity. These properties, together with the good solubility, suggest the potential use of the new chromophores as advanced material devices.

Nonlinear optical chromophores containing a novel pyrrole-based bridge: optimization of electro-optic activity and thermal stability by modifying the bridge

Abstract: Three novel second order nonlinear optical chromophores based on julolidinyl donors and tricyanovinyldihydrofuran (TCF) acceptors linked together via modified pyrrole π-conjugation (chromophores A and B) or thiophene moieties (chromophore C) as the bridges have been synthesized and systematically characterized. In particular, the pyrrole moiety bridge has been modified with the electron withdrawing group (–Br, –NO2) substituted benzene ring. The introduction of side phenyl groups to chromophores A and B can increase the thermal and chemical stability and reduce dipole–dipole interactions so as to translate their hyperpolarizability (β) values into bulk EO performance more effectively than chromophore C. Moreover, DFT calculations suggested that the additional electron withdrawing groups in chromophores A and B could increase the β value compared to that of chromophore D without substituted phenyl groups, and they showed different influences on the solvatochromic behavior, thermal stability, and electro-optic activity of the chromophores. EO responses (r33 values) of guest–host polymers containing pyrrole-bridged chromophores were reported. Incorporation of chromophores A and B into APC provided large electro-optic coefficients of 86 and 128 pm V−1 at 1310 nm with a high loading of 30 wt%. Film-C/APC containing 25 wt% of chromophore C provides an EO coefficient of 98 pm V−1.

Biomolecular Interaction, Anti-Cancer and Anti-Angiogenic Properties of Cobalt(III) Schiff Base Complexes

Abstract: Two cobalt(III) Schiff base complexes, trans-[Co(salen)(DA)2](ClO4) (1) and trans-[Co(salophen)(DA)2](ClO4) (2) (where salen: N,N'-bis(salicylidene)ethylenediamine, salopen: N,N'-bis(salicylidene)-1,2-phenylenediamine, DA: dodecylamine) were synthesised and characterised using various spectroscopic and analytical techniques. The binding affinity of both the complexes with CT-DNA was explored adopting UV-visible, fluorescence, circular dichroism spectroscopy and cyclic voltammetry techniques. The results revealed that both the complexes interacted with DNA via intercalation as well as notable groove binding. Protein (BSA) binding ability of these complexes was investigated by absorption and emission spectroscopy which indicate that these complexes engage in strong hydrophobic interaction with BSA. The mode of interaction between these complexes and CT-DNA/BSA was studied by molecular docking analysis. The in vitro cytotoxic property of the complexes was evaluated in A549 (human small cell lung carcinoma) and VERO (African green monkey kidney cells). The results revealed that the complexes affect viability of the cells. AO and EB staining and cell cycle analysis revealed that the mode of cell death is apoptosis. Both the complexes showed profound inhibition of angiogenesis as revealed in in-vivo chicken chorioallantoic membrane (CAM) assay. Of the two complexes, the complex 2 proved to be much more efficient in affecting the viability of lung cancer cells than complex 1. These results indicate that the cobalt(III) Schiff base complexes in this study can be potentially used for cancer chemotherapy and as inhibitor of angiogenesis, in general, and lung cancer in particular, for which there is need for substantiation at the level of signalling mechanisms and gene expressions.