## Abstract The geometric structures and infrared (IR) spectra in the electronically excited state of a novel doubly hydrogenโbonded complex formed by fluorenone and alcohols, which has been observed by IR spectra in experimental study, are investigated by the timeโdependent density functional theo
A theory on the migration of an extraneous electron across hydrogen bonds in polypeptides
โ Scribed by A.K. Chandra; B.S. Sudhindra; M. Vijayan; T. Ramasarma
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 547 KB
- Volume
- 74
- Category
- Article
- ISSN
- 0022-5193
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
## Abstract Timeโdependent density functional theory (TDโDFT) method was used to study the excitedโstate hydrogen bonding of three esculetin complexes formed with aprotic solvents. The geometric structures, molecular orbitals (MOs), electronic spectra and the infrared (IR) spectra of the three doub
## Abstract We comment on the paper [Song et al., J. Comput. Chem. 2009, 30, 399]. and discuss the efficiency of the orbital optimization and gradient evaluation in the Valence Bond Self Consistent Field (VBSCF) method. We note that Song et al. neglect to properly reference Broer et al., who publis