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Are the hydrogen bonds involving sulfur bases inverse or anomalous?
Author(s) -
Vila Antonio,
Mosquera Ricardo A.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20853
Subject(s) - electronegativity , chemistry , hydrogen fluoride , hydrogen , hydrogen bond , hydrogen atom , molecule , computational chemistry , atom (system on chip) , acceptor , quantum chemical , atomic physics , crystallography , inorganic chemistry , group (periodic table) , organic chemistry , physics , quantum mechanics , computer science , embedded system
The hydrogen‐bonded complexes (HBCs) of H 2 S, CH 2 S, and CH 4 S with H–F (hydrogen fluoride) were studied within the framework of the quantum theory of atoms in molecules at several theoretical levels (HF, B3LYP, MP2, and QCISD) with a wide range of basis sets. According to the integrated atomic populations obtained at correlated levels, the interacting hydrogen of the acid gains charge upon complexation, in sharp contrast to the conventional picture of hydrogen bonding, whereas the HF method yields a small loss of charge. The study of several H n A…H m D HBCs of hydrides, where A is the hydrogen‐acceptor atom and D is the atom bonded to the hydrogen donor, reveals this behavior is followed when the electronegativity of D significantly exceeds that of A. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006