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A COMPUTATIONAL STUDY ON SOME SELENIUM-CONTAINING NAPHTHALENE DERIVATIVES

2009-01-01
Türker, Burhan Lemi
A quantum chemical study, based on DFT theory is presented which considers certain selenium-containing naphthalene derivatives, including a keto group together with a Se atom embedded in either a five- or six-membered ring fused with naphthalene moiety. The corresponding enol structures also are considered. The quantum chemical and IR data collected are analyzed and NICS(0) values have been obtained.