Analysis of vibrational spectra of naphthalene, deuterionaphthalenes, and chromium (η6-naphthalene)tricarbonyl based on density functional calculations
✍ Scribed by B. V. Lokshin; N. E. Borisova; B. M. Senyavin; M. D. Reshetova
- Book ID
- 110407428
- Publisher
- Springer
- Year
- 2002
- Tongue
- English
- Weight
- 388 KB
- Volume
- 51
- Category
- Article
- ISSN
- 1573-9171
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## Abstract The conformational behavior and structural stability of 2‐fluoro‐6‐nitrotoluene (FNT) were investigated by utilizing density functional theory (DFT) with the standard B3LYP/6‐311 + G\*\* method and basis set combinations. The vibrational wavenumbers of FNT were computed at DFT levels an
The conventional ab initio method at the closed and open restricted Hartree-Fock levels (RHF, ROHF) and the density functional theory approach at the B3-LYP and UB3-LYP levels, using the 6-31G(+ \*) basis set, were applied to predict the molecular structures, the energetic properties (proton affinit