@article { ISI:000326674800001,
	title = {GIAO/DFT studies on 1,2,4-triazole-5-thiones and their propargyl derivatives},
	journal = {Magnetic Resonance in Chemistry},
	volume = {51},
	number = {12},
	year = {2013},
	month = {DEC},
	pages = {767-774},
	publisher = {WILEY-BLACKWELL},
	address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA},
	abstract = {<p>Density functional theory (DFT)/Becke-Lee-Yang-Parr (B3LYP) and gauge-including atomic orbital (GIAO) calculations were performed on a number of 1,2,4-triazole derivatives, and the optimized structural parameters were employed to ascertain the nature of their predominant tautomers. C-13 and N-15 NMR chemical shifts of 3-substituted 1,2,4-triazole-5-thiones and their propargylated derivatives were calculated via GIAO/DFT approach at the B3LYP level of theory with geometry optimization using a 6-311++G** basis set. A good agreement between theoretical and experimental C-13 and N-15 NMR chemical shifts could be found for the systems investigated. The data generated were useful in predicting N-15 chemical shifts of all the nitrogen atoms of the triazole ring, some of which could not be obtained in solution state N-15 HMBC/HSQC NMR measurements. The energy profile computed for the dipropargylated derivatives was found to follow the product distribution profile of regioisomers formed during propargylation of 1,2,4-triazole thiones. Copyright (c) 2013 John Wiley \&amp; Sons, Ltd.</p>},
	keywords = {1, 2, 4-triazole-5-thiones, C-13, DFT, GIAO, N-15, NMR, Regioisomers, tautomers},
	issn = {0749-1581},
	doi = {10.1002/mrc.4012},
	author = {Phalgune, Usha D. and Vanka, Kumar and Rajamohanan, P. R.}
}
@article {42859,
	title = {Gold(I)/chiral br{\o}nsted acid catalyzed enantioselective hydroamination-hydroarylation of alkynes: effect of remote hydroxyl group in the reactivity and enantioselectivity},
	journal = {Chemistry - A European Journal},
	volume = {21},
	year = {2015},
	month = {JAN},
	pages = {975-979},
	doi = {10.1002/chem.201405061},
	author = {Shinde, Valmik S. and Mane, Manoj V. and Vanka, Kumar and Mallick, Arijit and Patil, Nitin T.}
}
@article {47646,
	title = {Gold-catalyzed complementary nitroalkyne internal redox process: a DFT study},
	journal = {Frontiers in Chemistry},
	volume = {9},
	year = {2021},
	month = {JUL},
	pages = {689780},
	type = {Article},
	abstract = {Gold-catalysis, in this century, is one of the most emerging and promising new areas of research in organic synthesis. During the last two decades, a wide range of distinct synthetic methodologies have been unveiled employing homogeneous gold catalysis and aptly applied in the synthesis of numerous natural products and biologically active molecules. Among these, the reactions involving alpha-oxo gold carbene/alpha-imino gold carbene intermediates are of contemporary interest, in view of their synthetic potential and also due to the need to understand the bonding involved in these complexes. In this manuscript, we document the theoretical investigations on the regio-selectivity dependence of substitution on the gold-catalyzed cycloisomerization of o-nitroarylalkyne derivatives. We have also studied the relative stabilities of alpha-oxo gold carbene intermediates.},
	keywords = {alpha-Oxo Gold Carbene, cycloisomerization, DFT calculation, Gold-catalysis, internal redox},
	issn = {2296-2646},
	doi = {10.3389/fchem.2021.689780},
	author = {Vipin Raj, K. and Dhote, Pawan S. S. and Vanka, Kumar and Ramana, Chepuri V. V.}
}
@article {49616,
	title = {Germylene mediated reductive C-C and C-N coupling of an isocyanide and its device application},
	journal = {Angewandte Chemie-International Edition},
	volume = {64},
	year = {2025},
	month = {FEB },
	type = {Article},
	abstract = {<p>
	We have demonstrated a unique reductive coupling of 4-iodophenyl isocyanide, facilitated by a perimidine-based N-heterocyclic germylene (NHGe), which yields a bis-spirogerma compound featuring simultaneous C-C and C-N bond formation. This reaction, which leads to the oxidation of germanium from +2 to +4, represents a significant departure from previously documented isocyanide-germylene interactions. The product exhibits extensive conjugation across its bicyclic C4Ge2N2 framework, conferring distinct photophysical properties, including prominent orange luminescence in both solution and solid states. The photophysical properties are supported by the TD-DFT calculations confirming an n -\&gt;pi* transition. The potential application of this compound in optoelectronic devices, particularly as a hole transport layer in PbS quantum dot solar cells, is also explored, with promising preliminary results.</p>
},
	keywords = {Germylene, hole transport layer, Isocyanide, reductive coupling},
	doi = {10.1002/anie.202417052},
	author = {Gour, Kritika and Pramanik, Debjit and Dash, Soumya Ranjan and Shinde, Dipak Dattatray and Venugopal, Geethu and Vanka, Kumar and Rath, Arup K. and Sen, Sakya S.}
}
