id	author	title	date	pages	extension	mime	words	sentence	flesch	summary	cache	txt
ecletica-322	Vivas-Reyes, Ricardo; Arias, Andersson	Evaluation of group electronegativities and hardness (softness) of group 14 elements and containing functional groups through density functional theory and correlation with NMR spectra data	2008	8	.pdf	application/pdf	4527	233	64	Quím., São Paulo, 33(3): 69-76, 2008 www.scielo.br/eq www.ecletica.iq.unesp.br Volume 33, número 3, 2008 Evaluation of group electronegativities and hardness (soft- ness) of group 14 elements and containing functional groups through density functional theory and correlation with NMR spectra data R. Vivas-Reyes*, A. Aria Grupo de Química Cuántica y Computacional, Universidad de Cartagena, Facultad de Ciencias Naturales y Exactas, Programa de Química, Cartagena-Colombia *rvivasr@unicartagena.edu.co Abstract: Quantum Chemical calculations for group 14 elements of Periodic Table (C, Si, Ge, Sn, Pb) and their functional groups have been carried out using Density Functional Theory (DFT) based reac- tivity descriptors such as group electronegativities, hardness and softness. In spite of computational advances and the availability of large number of experimental data [13,14], no many theoretical studies have been reported for group electronegativities, hardness and softness on molecules that contain atoms of the fourth group	cache/ecletica-322.pdf	txt/ecletica-322.txt