Listar por tema "Qtaim"
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Halogen bonding. The role of the polarizability of the electron-pair donor
(Royal Society of Chemistry, 2016)The nature of F–Br X–R interactions (with X = F, Cl, Br, I and R = –H, –F) has been investigated through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms in molecules ... -
Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids
(Springer, 2015)In the current work, the complexes formed between triplet vinyl nitrene (3CH2CHN) and some Lewis acids YA (LiH, LiF, BeH2, BeF2, BH3, BF3, ClH, ClF, HCl, HF) have been investigated through calculations of the electronic ...