@article { ISI:000372756700003,
	title = {DFT based assay for tailor-made terpyridine ligand-metal complexation properties},
	journal = {Molecular Simulations},
	volume = {42},
	number = {8},
	year = {2016},
	month = {MAY},
	pages = {618-627},
	publisher = {TAYLOR \& FRANCIS LTD},
	type = {Article},
	address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND},
	abstract = {<p>Electron-rich terpyridine ligand and its metal complexes have a potential to grow as responsive surfaces by adapting their physicochemical properties as a function of environment. The responsiveness is brought about by judicious molecular level designing that is currently hindered due to lack of information and control on terpyridine (TPy)-metal (M) interactions at single molecule level. So far there is no organised understanding on the binding of different metals with TPy ligand and ways to modulate it. Being a large conjugated [GRAPHICS] system, TPy has a large scope to be functionalised with electron exchanging groups to alter its electronic structure and consequently its binding with metal atoms. In first report of such a kind, using density functional theory (DFT), we demonstrate that convenient modulation of TPy-M binding is possible through functionalisation of TPy for [GRAPHICS] , Ru, Fe, Mo and Au. Electron donating groups viz., CH [GRAPHICS] , OCH [GRAPHICS] , C [GRAPHICS] H [GRAPHICS] , NH [GRAPHICS] and electron withdrawing groups viz., CF [GRAPHICS] , COOH, CN and NO [GRAPHICS] are considered for functionalisation of TPy ligand. Significantly, the present work focuses on the functionalisation at 4 and 4 [GRAPHICS] positions of TPy molecule. The role of such a functionalisation in influencing the ligands structure-property correlation is missing in the literature to the best of our knowledge. The present investigation quantifies that by pertinent functionalisation of TPy, TPy-M binding energies can be modified up to [GRAPHICS] 60kcal/mol. Our results reveal that functionalisation leads to a considerable charge redistribution within the TPy-M complex with carbon atoms in pyridine rings functioning as major electron sink/source with a corresponding red/blue shift of [GRAPHICS] stretching frequency. This modifies the red-ox, optical and other chemical properties of TPy-M complexes. In brief, the present report illustrates a way to design ligands such as TPy for diverse applications through tailor-made functionalisation using electronic structure methodology.</p>},
	keywords = {Binding energy, charge redistribution, Density functional theory, functionalisation, Metal organic complexes, metal-ligand interactions, terpyridine},
	issn = {0892-7022},
	doi = {10.1080/08927022.2015.1067368},
	author = {Joshi, Krati and Krishnamurty, Sailaja and Singh, Iksha and Selvaraj, Kaliaperumal}
}
@article {46892,
	title = {Unravelling the distinct surface interactions of modified graphene nanostructures with methylene blue dye through experimental and computational approaches},
	journal = {Journal of Hazardous Materials},
	volume = {388},
	year = {2020},
	month = {APR},
	pages = {121755},
	type = {Article},
	abstract = {<p>Nanoscopic modifications leading to multi-dimensional graphene structures are known to significantly influence their candidature for several applications including catalysis, energy storage, molecular sensing and most significantly adsorption and remediation of harmful materials such as dyes. The present work attempts to identify the key trajectories that connect the structural qualification with a chosen application, viz., the interactive forces in dye remediation. Various physico-chemically Modified Graphene Nanostructures (MGNs) such as 2 dimensional Graphite, Graphene Oxide (GO), reduced GO (rGO), holey rGO, and 3 dimensional GO hydrogel and Holey GO hydrogel are chosen and synthesised herein. These represent varieties of physicochemical features with respect to their dimensionality, surface features such as oxygen functionality, nanoscopic holes etc., that contribute to their characteristic overall surface interactions. Methylene Blue (MB), a popular industrial effluent posing major environmental concern is chosen to be a probe adsorbate in this case study. An exclusive real time in-situ UV visible spectral experiment provides the revealing reasons behind the outstanding performance of 2D GO sheets with an adsorption capacity of greater than 92 \% even at high MB concentrations (\&gt;2000 ppm). A complex dependency of various factors such as surface oxygen, morphology, nanoporosity etc. on the unique overall interaction with an adsorbent such as MB by all these adsorbates is demonstrated using experimental and DFT based computational studies. Electrostatics and hydrogen bonding are understood to be the two dominant forces driving the MB adsorption on the best performing GO here.</p>
},
	keywords = {Density functional theory, In-situ UV-vis spectroscopy, Interactions, Methylene blue, Modified Graphene Nanostructures},
	issn = {0304-3894},
	doi = {10.1016/j.jhazmat.2019.121755},
	author = {Manappadan, Zinoy and Kumar, Shubham and Joshi, Krati and Govindaraja, Thillai and Krishnamurty, Sailaja and Selvaraj, Kaliaperumal}
}
