Complexes with hydrogen bonds by the MNDO/M method
A modified MNDO (MNDO/M) method intended for the calculation of systems with X/prime/-H-X/double prime/ hydrogen bonds, where X/prime/, X/double prime/ = N, O, has been developed. The energies of formation and geometric parameters of a large number of charged and neutral complexes have been calculated. Calculations of the activation energies for proton transfer in model systems have been carried out. It has been concluded on the basis of a comparison of the results obtained with the experimental values and data from nonempirical calculations that the proposed method makes it possible to evaluate the energy and geometry of hydrogen bonds in complexes and the activation barriers in proton-transfer reactions more accurately than do nonempirical calculations in the 4-31G basis.
- Research Organization:
- Lenin Young Communist League Novosibirsk State Univ. (USSR)
- OSTI ID:
- 5830196
- Journal Information:
- J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 29:2; ISSN JSTCA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201* -- Chemical & Physicochemical Properties
657002 -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ACTIVATION ENERGY
AMMONIUM COMPOUNDS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CHEMICAL BONDS
COMPLEXES
DIMENSIONS
DISTANCE
ELECTRONS
ELEMENTARY PARTICLES
ELEMENTS
ENERGY
FERMIONS
FUNCTIONS
HEAVY WATER
HYDROCARBONS
HYDROGEN
HYDROGEN COMPOUNDS
HYDROGEN TRANSFER
INTERATOMIC DISTANCES
LENGTH
LEPTONS
MATHEMATICAL MODELS
MECHANICS
MOLECULAR MODELS
NONMETALS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
OXYGEN COMPOUNDS
POTENTIAL ENERGY
QUANTUM MECHANICS
SPLINE FUNCTIONS
SYMMETRY GROUPS
VALENCE
WATER