Should 4-amino-tempo has an imaginary frequency?
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- Posts: 184
- Joined: 24 Sep 2014, 08:36
- First name(s): yan
- Last name(s): xiong
- Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
- Country: China
Should 4-amino-tempo has an imaginary frequency?
When 4-aminotempo has been optimized using ROHF DFTB3, the subsequent vibrational analysis with 6-31G+(d,p) has a small imaginary frequency around 96 cm^-1. Is this structure suitable, although the reorganzation energy, outer and total, obtained in the existence of a self-assembled monolayer is quite close to the experimental data published in an article? Perhaps this means the a little proloned C-N bond length.
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