Understanding Regium Bonds and their Competition with Hydrogen Bonds in Au 2 :HX Complexes
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چکیده
منابع مشابه
Competition of hydrogen bonds and halogen bonds in complexes of hypohalous acids with nitrogenated bases.
A theoretical study of the complexes formed by hypohalous acids (HOX, X = F, Cl, Br, I, and At) with three nitrogenated bases (NH 3, N 2, and NCH) has been carried out by means of ab initio methods, up to MP2/aug-cc-pVTZ computational method. In general, two minima complexes are found, one with an OH...N hydrogen bond and the other one with a X...N halogen bond. While the first one is more stab...
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DFT-GGA method of Perdew-Burke-Ernzerhof (PBE) is used with aug-cc-PVTZ, 6-311++G**, and Def2-TZVP large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (H2O···HNH-Ph), and nitrogen lone pair with hydrogen of water molecule (Ph-H2N···HOH...
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ژورنال
عنوان ژورنال: ChemPhysChem
سال: 2019
ISSN: 1439-4235,1439-7641
DOI: 10.1002/cphc.201900553