| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394633 | Computational and Theoretical Chemistry | 2012 | 6 Pages |
Abstract
⺠3-Amino-2-(4-chlorophenyl) quinazolin-4(3H)-one was studied by using B3LYP level. ⺠A complete assignment of the observed spectral features is proposed. ⺠A set of scaled force constants were obtained by using B3LYP calculations. ⺠The nature of the three rings was studied by NBO and AIM analysis. ⺠The frontier molecular HOMO and LUMO orbitals for the compound were analyzed.
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Physical and Theoretical Chemistry
Authors
MarÃa Victoria Castillo, Elida Romano, Ana Beatriz Raschi, Alisia Yurquina, Silvia Antonia Brandán,