ISSN:
1432-1432
Keywords:
Quantum Calculations
;
Reactivity
;
Nitriles
;
Amines Prebiotic Chemistry
Source:
Springer Online Journal Archives 1860-2000
Topics:
Biology
Notes:
Summary Using 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01732518
Permalink
