Quantum Chemical Relationship between Generalized Anomeric Effect and Thermodynamic Parameters in M2Cl2 (M = O, S, Se)

Аннотация

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 (C_2h) and cis (C_2v) 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 (F_ij). 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.