MNDO calculations on systems containing S-H hydrogen bonds

Journal Article · Wed Jul 01 00:00:00 EDT 1987 · J. Struct. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00749537· OSTI ID:5331043

Voityuk, A A; Bliznyuk, A A

It is shown that a modified formula can be used for the core repulsion in MNDO to give a correct description of the energy and geometrical parameters for S-H-X hydrogen bonds, where X is N, O, F, or S. Proton-transfer reactions are considered for some model systems. It is concluded that modified MNDO gives satisfactory estimates for the activation energies in proton transfer.

• Research Organization: Novisibirsk Bioorganic Chemistry Institute (USSR)
• OSTI ID: 5331043
• Journal Information: J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 28:1; ISSN JSTCA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACTIVATION ENERGY
ATOMIC MODELS
BINDING ENERGY
BOND LENGTHS
CHARGE DISTRIBUTION
CHEMICAL BONDS
COMPLEXOMETRY
COMPUTER CODES
COMPUTERIZED SIMULATION
DIMENSIONS
ELECTRON TRANSFER
ELECTRONS
ELEMENTARY PARTICLES
ENERGY
FERMIONS
FLUORINE COMPOUNDS
HALOGEN COMPOUNDS
HYDROGEN COMPOUNDS
HYDROGEN TRANSFER
INTERATOMIC FORCES
LENGTH
LEPTONS
M CODES
MATHEMATICAL MODELS
MECHANICS
MOLECULAR MODELS
MOLECULES
NITROGEN COMPOUNDS
OXYGEN COMPOUNDS
POLYATOMIC MOLECULES
QUANTUM MECHANICS
SIMULATION
SULFUR COMPOUNDS
VALENCE