<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Phalgune, Usha D.</style></author><author><style face="normal" font="default" size="100%">Vanka, Kumar</style></author><author><style face="normal" font="default" size="100%">Rajamohanan, P. R.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">GIAO/DFT studies on 1,2,4-triazole-5-thiones and their propargyl derivatives</style></title><secondary-title><style face="normal" font="default" size="100%">Magnetic Resonance in Chemistry</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">1</style></keyword><keyword><style  face="normal" font="default" size="100%">2</style></keyword><keyword><style  face="normal" font="default" size="100%">4-triazole-5-thiones</style></keyword><keyword><style  face="normal" font="default" size="100%">C-13</style></keyword><keyword><style  face="normal" font="default" size="100%">DFT</style></keyword><keyword><style  face="normal" font="default" size="100%">GIAO</style></keyword><keyword><style  face="normal" font="default" size="100%">N-15</style></keyword><keyword><style  face="normal" font="default" size="100%">NMR</style></keyword><keyword><style  face="normal" font="default" size="100%">Regioisomers</style></keyword><keyword><style  face="normal" font="default" size="100%">tautomers</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2013</style></year><pub-dates><date><style  face="normal" font="default" size="100%">DEC</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">12</style></number><publisher><style face="normal" font="default" size="100%">WILEY-BLACKWELL</style></publisher><pub-location><style face="normal" font="default" size="100%">111 RIVER ST, HOBOKEN 07030-5774, NJ USA</style></pub-location><volume><style face="normal" font="default" size="100%">51</style></volume><pages><style face="normal" font="default" size="100%">767-774</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;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;amp; Sons, Ltd.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">12</style></issue><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;1.559&lt;/p&gt;</style></custom4></record></records></xml>