Abstract
Compounds such as dioxygen dichloride (1), disulfur dichloride (2), and diselenium dichloride (3) have been investigated using LC-BLYP, LC-ωPBE and B3LYP with aug-cc-pVmZ basis set (m: 2, 3, 4). Natural Bond Orbital (NBO) analysis has been performed on skew (C2), trans (C2h) and cis (C2v) conformations. The results indicated that the resonance energy associated with electron delocalization in molecules 1 to 3 in C2 conformation is 13.75, 22.76, and 17.99 kcal/mol, respectively, and is directly related to the off-diagonal elements (Fij). In addition, the Generalized Anomeric Effect (GAE) associated with electron delocalization is increased from molecules 1 to 2 and decreased from molecules 2 to 3.
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