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• W2395032782 abstract "The substituent effects in aerogen bond interactions between ZO 3 (Z = Kr, Xe) and different nitrogen bases are studied at the MP2/aug‐cc‐pVTZ level of theory. The nitrogen bases include the sp bases NCH, NCF, NCCl, NCBr, NCCN, NCOH, NCCH 3 and the sp 3 bases NH 3 , NH 2 F, NH 2 Cl, NH 2 Br, NH 2 CN, NH 2 OH, and NH 2 CH 3 . The nature of aerogen bonds in these complexes is analyzed by means of molecular electrostatic potential, electron localization function, quantum theory atoms in molecules, noncovalent interaction index, and natural bond orbital analyses. The interaction energy ( E int ) ranges from −4.59 to −9.65 kcal/mol in the O 3 Z···NCX complexes and from −5.30 to −13.57 kcal/mol in the O 3 Z···NH 2 X ones. The dominant charge‐transfer interaction in these complexes occurs across the aerogen bond from the nitrogen lone‐pair (n N ) of the Lewis base to the σ * Z‐O antibonding orbital of the ZO 3 . Besides, the formation of aerogen bond tends to decrease the 83 Kr or 131 Xe chemical shielding values in these complexes. © 2016 Wiley Periodicals, Inc." @default.
• W2395032782 created "2016-06-24" @default.
• W2395032782 creator A5011851884 @default.
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• W2395032782 date "2016-05-24" @default.
• W2395032782 modified "2023-10-16" @default.
• W2395032782 title "Investigation of substituent effects in aerogen-bonding interaction between ZO₃(Z=Kr, Xe) and nitrogen bases" @default.
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• W2395032782 doi "https://doi.org/10.1002/qua.25168" @default.
• W2395032782 hasPublicationYear "2016" @default.
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