@article { ISI:000377374500003,
	title = {Does the position of the electron-donating nitrogen atom in the ring system influence the efficiency of a dye-sensitized solar cell? A computational study},
	journal = {Journal of Molecular Modeling},
	volume = {22},
	number = {6},
	year = {2016},
	month = {JUN},
	pages = {121},
	publisher = {SPRINGER},
	address = {233 SPRING ST, NEW YORK, NY 10013 USA},
	abstract = {<p>We have reported a number of new metal-free organic dyes (2-6) that have cyclic asymmetric benzotripyrrole derivatives as donor groups with peripheral nitrogen atoms in the ring, fluorine and thiophene groups as pi-spacers, and a cyanoacrylic acid acceptor group. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed to examine the influence of the position of the donor nitrogen atom and pi-conjugation on solar cell performance. The calculated electron-injection driving force (Delta G(inject)), electron-regeneration driving force (Delta G(regen)), light-harvesting efficiency (LHE), dipole moment (mu(normal)), and number of electrons transferred (Delta q) indicate that dyes 3, 4, and 6 have significantly higher efficiencies than reference dye 1, which exhibits high efficiency. We also extended our comparison to some other reported dyes, 7-9, which have a donor nitrogen atom in the middle of the ring system. The computed results suggest that dye 6 possesses a higher incident photon to current conversion efficiency (IPCE) than reported dyes 7-9. Thus, the use of donor groups with peripheral nitrogen atoms appears to lead to more efficient dyes than those in which the nitrogen atom is present in the middle of the donor ring system.</p>},
	keywords = {DFT, Dye-sensitized solar cells, Organic dyes, Position effect, TD-DFT},
	issn = {1610-2940},
	doi = {10.1007/s00894-016-2976-2},
	author = {Biswas, Abul Kalam and Barik, Sunirmal and Das, Amitava and Ganguly, Bishwajit}
}
@article { ISI:000374073800014,
	title = {Naphthoquinone based chemosensor 2-(2 {\textquoteleft}-aminoethylpyridine)-3-chloro-1,4-naphthoquinone: detection of metal ions, X-ray -crystal structures and DFT studies},
	journal = {Journal of Molecular Structure},
	volume = {1114},
	year = {2016},
	month = {JUN},
	pages = {132-143},
	publisher = {ELSEVIER SCIENCE BV},
	address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS},
	abstract = {<p>Naphthoquinone based Chemosensor 2; 2-(2{\textquoteright}-aminoethylpyridine)-3-chloro-1,4-napthoquinone have been synthesized and characterized. Chemosensor 2 crystallizes in the orthorhombic space group Pbcn and shows extensive intramolecular as well as intermolecular hydrogen bonding interactions. Each molecule of Chemosensor 2 showed interaction with five neighboring molecules via C-H center dot center dot center dot N, N-H center dot center dot center dot N, C-H center dot center dot center dot Cl and C-H center dot center dot center dot O interactions. Slipped pi-pi stacking interaction was observed in adjacent quinonoid and benzenoid rings. Chemosensor abilities of Chemosensor 2 ligand have been evaluated with metal ions viz. Cu2+, Ni2+, Zn2+, Co2+, Fe3+, Mn2+, Cr3+, Hg2+, La3+ and Cd2+ in methanol, methanol-water mixture and in presence of mild base triethylamine. Stoichiometry of Chemosensor 2 with metal ions such as Cu2+, Ni2+, Zn2+ and Co2+ ions was determined by Jobs method in methanol and were found as 1:1 for Cu2+ and 2:1 for Ni2+, Zn2+ Co2+. The variation in the metal ligand ratio is observed in aqueous media for Cu2+. Chemosensor 2 can be used selectively for naked eye detection of Cu2+ ions. The association constant obtained in methanol shows the trend Cu2+\&gt;Ni2+\&gt;Co2+. Cu2+ and two (Ni-1 and Ni-2) Ni2+ complexes were synthesized. Ni-2 complex showed coordination of Chemosensor 2 ligands was through pyridine nitrogen{\textquoteright}s only. The Chemosensor 2 and its deprotonated forms in methanol, water and triethylamine were also studied by TD-DFT studies. (C) 2016 Elsevier B.V. All rights reserved.</p>},
	keywords = {Aminonaphthoquinone, Chemosensor, hydrogen bonding, Naphthoquinone, pi-pi stacking, TD-DFT},
	issn = {0022-2860},
	doi = {10.1016/j.molstruc.2016.02.065},
	author = {Patil, Amit and Ware, Anuja P. and Bhand, Sujit and Chakravarty, Debamitra K. and Gonnade, Rajesh G. and Pingale, Subhash S. and Salunke-Gawali, Sunita}
}
