ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
A study of systems containing the title moiety is described, with special reference to the anomeric effect. We have calculated ab initio, using Gaussian-80 with the 3-21G basis set, all basic conformations of methylene-diamine (H2N—CH2—NH2) and its N-methyl derivative with full geometry optimization of energy minima and barriers. The structural data thus obtained, were then employed to parameterize Allinger's MM2-80 force field in a procedure similar to that described for oxygen derivatives, including hydrogen-bonding effects and C—N bond shortening in tertiary amines. This modification, termed MM2-AE was then used to calculate larger molecules, including N,N′-di- and N,N,N′,N′-tetramethyl-methylenediamine, various 1,3-diazane systems, and 1,4,5,8-tetraazadecalin derivatives of established (x-ray) structures. The results are discussed in light of their verificative and predictive power and appear to validate MM2-AE as a useful computational procedure.
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540100210
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