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On experimental versus theoretically calculated properties of thiadiazole derivatives
Author(s) -
Vasini Enrique Julio,
Mirífico María Virginia,
Caram José Alberto
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22478
Subject(s) - density functional theory , chemistry , computational chemistry , quantum chemistry , simple (philosophy) , spectral line , physics , quantum mechanics , philosophy , electrode , epistemology , electrochemistry
The recently published results of a theoretical calculation of the physicochemical properties of acenaphtho[1,2‐c]‐ and phenanthro[9,10‐c]‐1,2,5‐thiadiazole 1,1‐dioxide, using a modified density functional theory (CHIH‐DFT), are compared with our experimental results. The CHIH‐DFT‐calculated IR spectra of both compounds are also compared with those obtained using relatively simple RHF calculations. It is concluded that, in these cases, the improvements claimed for the new model chemistry are marginal. The IR spectra of three new derivatives of 1,2,5‐thiadiazole are also reported and calculated. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011