@article{b592120799904aa29cf4ad70f3586171,
title = "A theoretical NMR study of the structure of benzynes and some of their carbocyclic and heterocyclic analogs",
abstract = "This work reports the theoretical study of the aromaticity of a series of carbocycles (benzene, cyclohexane, bent and planar cyclooctatetraene) and heterocycles (pyridine, furan, thiophene, pyrrole) and their didehydro forms (arynes and hetarynes). As aromaticity probe Schleyer's NICS were used and represented in two 3D isosurfaces of the electron density. The spatial 3D representation of the NICS is shown to be a powerful tool to visualize the aromaticity (or its absence) of different molecules.",
keywords = "3D representation, Aromaticity, Benzene, Benzynes, Cyclooctatetraene, Hetarynes, Heterocycles, NICS",
author = "Goar S{\'a}nchez-Sanz and Ibon Alkorta and Cristina Trujillo and Jos{\'e} Elguero",
note = "Funding Information: We thank the Ministerio de Ciencia e Innovaci{\'o}n (Project No. CTQ2009-13129-C02-02 ) and the Comunidad Aut{\'o}noma de Madrid (Project MADRISOLAR2 , ref. S2009/PPQ-1533 ) for continuing support. Thanks are given to the CTI (CSIC) and the Centro de Computati{\'o}n Cient{\'i}fica de la Universidad Aut{\'o}noma de Madrid de for an allocation of computer time. G.S.-S. wants to thank V{\'i}ctor Terr{\'o}n and C{\'e}sar Husillos for their continuous supporting with Python. ",
year = "2012",
month = aug,
day = "12",
doi = "10.1016/j.tet.2012.05.056",
language = "English",
volume = "68",
pages = "6548--6556",
journal = "Tetrahedron",
issn = "0040-4020",
publisher = "Elsevier BV",
number = "32",
}