Premium
Development of eclipsed and staggered forms in some hydrogen bonded complexes
Author(s) -
Ebrahimi Ali,
Habibi Mostafa,
Hesabi Nahid
Publication year - 2008
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.21850
Subject(s) - natural bond orbital , chemistry , intermolecular force , hydrogen bond , binding energy , crystallography , atoms in molecules , molecule , computational chemistry , atomic orbital , atomic physics , density functional theory , physics , quantum mechanics , organic chemistry , electron
Intermolecular hydrogen bonding in X 3 CH···NH 3 (X = H, F, Cl, and Br) complexes has been studied by B3LYP, B3PW91, MP2, MP3, MP4, and CCSD methods using 6‐311++G(d,p) and AUG‐cc‐PVTZ basis sets. These complexes could exist in both eclipsed (EC) and staggered (ST) forms. The differences between binding energies of EC and ST forms are negligible and all EC and ST shapes correspond to minimum stationary states. The order of stabilities of them is in an agreement with the results of atoms in molecules (AIM) and natural bond orbital (NBO) analyses. On the basis of low differences between binding energies, ST forms are more stable than EC forms in all complexes with the exception of Br 3 CH···NH 3 , which behaves just opposite. Although the differences between binding energies are negligible, they are consistent with the results of AIM analysis. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009