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  • 1
    Electronic Resource
    Electronic Resource
    Variations in carbon-oxygen and platinum-carbon frequencies for carbon monoxide on a platinum electrode (1982)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 86 (1982), S. 4851-4852 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100222a004
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Floating spherical Gaussian orbital (FSGO) studies with a model potential: Application to two-valence-electron systems (1976)
    Springer
    Theoretical chemistry accounts 41 (1976), S. 329-333 
    Details
    ISSN: 1432-2234
    Keywords: Model potential ; FSGO ; Two-valence-electron systems
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A Gaussian based model potential is used within FSGO formalism to study a series of two-valence-electron diatomics (Li2, Na2, K2, LiH, NaH, KH, MgH+, CaH+, LiNa, LiK and NaK) and triatomic ions (H2Li+, H2Na+, Li2Na+, Na2Li+, Li 3 + , Na 3 + , Li2H+ and Na2H+). Results for calculated equilibrium geometries, force constants, and energy changes for certain chemical reactions are compared to the corresponding quantities from available all-electronab initio studies and experimental results. The predicted results are generally satisfactory.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01178001
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    MNDO study of reaction paths: Hydroboration of methyl cyanide (1982)
    Springer
    Theoretical chemistry accounts 60 (1982), S. 451-454 
    Details
    ISSN: 1432-2234
    Keywords: Hydroboration of methyl cyanide ; Effect of methyl substitution ; Charge-transfer effects
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The hydroboration reaction of methyl cyanide has been investigated by the MNDO method. It has been shown that the reaction requires an activation energy of 25.3 kcal/mol and involves a four-center-like transition state in the rate-determining step. This reaction has been compared with the corresponding reaction of hydrogen cyanide, and the effect of methyl substitution on the reaction has been discussed. The charge-transfer effects accompanying the reaction have also been studied.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00548698
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    The interaction of nitrogen and carbon monoxide with certain ions and neutral species (1982)
    Springer
    Theoretical chemistry accounts 60 (1982), S. 579-587 
    Details
    ISSN: 1432-2234
    Keywords: Nitrogen fixation ; Nitrogen complexes ; Carbon monoxide complexes ; Electronic effects
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract MNDO method is used to study the interaction of nitrogen and carbon monoxide molecules with a proton, hydrogen atom, hydride ion, hydrogen molecule ion and hydrogen molecule. Predicted geometries and heats of reaction of different complexes are presented. The wave functions are analyzed in terms of ground state charge distributions and overlap populations. Electronic effects accompanying complexation are also discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00549613
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    MNDO study of reaction paths: Diboration of acetylene (1982)
    Springer
    Theoretical chemistry accounts 60 (1982), S. 573-578 
    Details
    ISSN: 1432-2234
    Keywords: Diboration of acetylene ; Three-center π-complex ; Charg-transfer effects
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The reaction of B2H4 with acetylene has been studied by the MNDO method. It is shown that the reaction is exothermic and proceeds in two steps. The first step is the formation of a three-center π-complex and this is the rate-determining step of the reaction. The second step is the rearrangement of the π-complex to the product and this step requires a very small amount of activation energy. The activation barrier for the diboration reaction is 12.8 kcal/mol. The proposed mechanism is significantly different from those proposed earlier and explains all experimental data relating to this reaction.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00549612
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Potential-Derived point-charge model study of electrostatic interaction energies in some hydrogen-bonded systems (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 427-437 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Mulliken's atomic charges (MC) and potential derived (PD) point charges obtained from STO-3G wave functions are used to study the electrostatic interaction energies for a series of representative hydrogenbonded complexes. The results of the above-mentioned models are compared with the more accurate results of segmental multipole moment (SMM) expansion, and it is shown that the PD model is superior to the Mc model. The results of PD model are shown to be well correlated with the results of SMM expansion technique. Results of our calculations using 6-31G and 6-31G** PD charges are also reported here. Electrostatic interaction energies obtained using 6-31G** PD charges are compared with the 6-31G** SCF interaction energies available for the nine hydrogen-bonded dimers of ammonia, water, and hydrogen fluoride and a good con-elation between the two is shown. The interrelationship between the results of different basis sets are also examined for the PD point-charge model. The electrostatic interaction energies obtained using STO-3G PD model are shown to be well correlated to the results of 6-31G and 6-31G** PD models.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270407
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    Paper (German National Licenses)
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  • 7
    Electronic Resource
    Electronic Resource
    Potential derived point charge model study of electrostatic interaction energies in some complexes of water with uracil, thymine, and cytosine (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 257-266 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Potential derived (PD) point charges and segmental multipole moments are calculated for water, uracil, thymine, and cytosine using STO-3G quality wave functions. The PD point charges are used to estimate the electrostatic interaction energies for a series of complexes of water with these nucleic acid bases. It is shown here that the results obtained using simple PD charge model is very similar to those obtained from more elaborate segmental multipole moment analysis.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260727
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    Paper (German National Licenses)
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