Application of the MNDO method to investigation of properties and reactivity of molecules

Journal Article · Fri Jul 01 00:00:00 EDT 1988 · J. Struct. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00750187· OSTI ID:6480209

Voityuk, A A

The calculation scheme and parametrization of the MNDO method have been briefly considered. Values of the semiempirical parameters have been presented. A modification of the MNDO method for calculating systems with hydrogen bonds, as well as the principal feature of the MNDOC and AM1 methods, have been described. The possibilities of the method for evaluating various physicochemical characteristics of molecules have been discussed, and the results of calculations of organic, organometallic, and inorganic compounds, and systems with hydrogen bonds have been analyzed. Information on the use of the MNDO and MNDOC methods for studying transition states and reaction mechanisms has been presented. The results of calculations of proton-transfer processes, nucleophilic substitution and addition reactions, and some other chemical conversions have been considered.

• Research Organization: Novosibirsk Institute of Bioorganic Chemistry (USSR)
• OSTI ID: 6480209
• Journal Information: J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 29:1; ISSN JSTCA
• Country of Publication: United States
• Language: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ACTIVATION ENERGY
ALKALINE EARTH METALS
ATOMIC MODELS
BERYLLIUM
BINDING ENERGY
BORON
CATALYSTS
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
DIFFERENTIAL EQUATIONS
DOCUMENT TYPES
ELECTRONIC STRUCTURE
ELECTRONS
ELEMENTARY PARTICLES
ELEMENTS
ENERGY
ENTHALPY
EQUATIONS
FERMIONS
FORMATION HEAT
HALIDES
HALOGEN COMPOUNDS
HALOGENS
HARTREE-FOCK METHOD
HYDROGEN
HYDROGEN TRANSFER
INTERATOMIC FORCES
IODINE
IONIZATION POTENTIAL
ISOTOPE EFFECTS
ISOTOPIC EXCHANGE
LEPTONS
MATHEMATICAL MODELS
MECHANICS
METALS
MOLECULAR ORBITAL METHOD
MOLECULES
NONMETALS
OPTIMIZATION
ORGANIC COMPOUNDS
ORIENTATION
PARTIAL DIFFERENTIAL EQUATIONS
PHYSICAL PROPERTIES
QUANTUM MECHANICS
REACTION HEAT
REVIEWS
SCHROEDINGER EQUATION
SELF-ENERGY
SEMIMETALS
SIMULATION
SPIN ORIENTATION
THERMODYNAMIC PROPERTIES
WAVE EQUATIONS