On the blue-shifting hydrogen bond in tribromoacetaldehyde dimers
✍ Scribed by Roman Szostak
- Book ID
- 113555057
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 298 KB
- Volume
- 514
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
HX bonds are often elongated upon forming a hydrogen-bonded complex. Concomitantly, the HX stretching frequency undergoes a red-shift. Ab initio calculations for several dimers of HF suggest that an opposite behavior may sometimes arise for the proton acceptor, namely, the bond that is adjacent to t
## Abstract __Ab initio__ complete optimizations at MP2/6‐31++G\*\* level have been performed in the T‐shaped geometry of the benzene–benzene and benzene–naphthalene complexes. To check the effect of the basis set superposition error (BSSE), optimizations have been done in the BSSE corrected and BS