Molecular Orbital Studies of Ethylenediamine Conformations
نویسندگان
چکیده
منابع مشابه
Conformations of Pyrrolidinium Ion Studied by Molecular Orbital Calculations
Ab initio HF/6-3 lG(d. p) and density functional theory B3LYP/6-31G (d, p) calculations were carried out to investigate the conformations of pyrrolidinium ion. Two conformations, corresponding to twisted (C2) and envelope (Cs) forms were optimized. Vibrational analysis showed that the twisted form is at a local minimum point and the envelope form at a saddle point. The energy difference between...
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ژورنال
عنوان ژورنال: Proceedings of the National Academy of Sciences
سال: 1972
ISSN: 0027-8424,1091-6490
DOI: 10.1073/pnas.69.1.121