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Quantum chemical study of relative reactivities of a series of amines and nitriles - Relevance to prebiotic chemistryUsing the Iterative Extended Huckel Theory (IEHT) calculations of the electron distribution and orbital energies of a series of thirteen amines, nitriles and amino-nitriles relevant to prebiotic and cosmo-chemistry have been carried out. Ground state properties such as the energy and nature of the highest occupied (HOMO) and lowest empty (LEMO) molecular orbitals, net atomic charges and number of nonbonding electrons have been identified as criteria for correlating the relative nucleophilicity of amine and nitrile nitrogens and the electrophilicity of nitrile and other unsaturated carbon atoms. The results of such correlations can be partially verified by known chemical behavior of these compounds and are used to predict and understand their role in prebiotic organic synthesis.
Document ID
19750054598
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Loew, G. H.
Berkowitz, D.
(Stanford Medical Center Stanford, Calif., United States)
Chang, S.
(NASA Ames Research Center Chemical Evolution Branch, Moffett Field, Calif., United States)
Date Acquired
August 8, 2013
Publication Date
July 11, 1975
Publication Information
Publication: Journal of Molecular Evolution
Volume: 5
Subject Category
Chemistry And Materials (General)
Accession Number
75A38670
Funding Number(s)
CONTRACT_GRANT: NGR-05-020-405
Distribution Limits
Public
Copyright
Other

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