𝔖 Bobbio Scriptorium

✦ LIBER ✦

Vibrational assignment of the spectral data and thermodynamic properties of 2-chloro-4-fluorobenzophenone using DFT quantum chemical calculations

✍ Scribed by K. Chaitanya; C. Santhamma; B. Mark Heron; Christopher D. Gabbutt; Alicia C. Instone

Book ID: 113945549
Publisher: Elsevier Science
Year: 2011
Tongue: English
Weight: 287 KB
Volume: 57
Category: Article
ISSN: 0924-2031
DOI: 10.1016/j.vibspec.2011.04.006

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Determination of structural and vibratio

Determination of structural and vibrational spectroscopic properties of 2-, 3-, 4-nitrobenzenesulfonamide using FT-IR and FT-Raman experimental techniques and DFT quantum chemical calculations

✍ Mehmet Karabacak; Emel Postalcilar; Mehmet Cinar 📂 Article 📅 2012 🏛 Elsevier Science 🌐 English ⚖ 847 KB

Vibrational spectral analysis, computati

Vibrational spectral analysis, computation of thermodynamic functions for various temperatures and NBO analysis of 2,3,4,5-tetrachlorophenol using ab initio HF and DFT calculations

✍ V. Balachandran; S. Rajeswari; S. Lalitha 📂 Article 📅 2013 🏛 Elsevier Science 🌐 English ⚖ 1002 KB

Analysis of the Tautomeric Properties of

Analysis of the Tautomeric Properties of 2-Formylcyclopentane-1,3-Dione Using the Data of IR Spectroscopy and Nonempirical (ab initioand DFT) Quantum-Chemical Calculations

✍ V. V. Gromak; V. G. Avakyan; F. S. Pashkovskii; O. F. Lakhvich; E. V. Skorodumov 📂 Article 📅 2003 🏛 Springer US 🌐 English ⚖ 168 KB

DFT Calculations on the Molecular Struct

DFT Calculations on the Molecular Structure, Vibrational and Chemical Shift Assignments of 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione

✍ Davut Avcı; Yusuf Atalay; Hüseyin Cömert; Muharrem Dinçer 📂 Article 📅 2011 🏛 Springer-Verlag 🌐 English ⚖ 692 KB

Synthesis, characterization and luminesc

Synthesis, characterization and luminescence properties of homoleptic platinum(ii) acetylide complexesElectronic supplementary information (ESI) available: Experimental section. Fig. S1: Molecular structure of the anion of 6. Fig. S2: Emission spectra of complex 7. Fig. S3: Excitation and emission spectra of complex 3. Fig. S4: Emission spectra of complex 6. Table S1: Population analysis (%) for the anion of complex 6. Table S2: Emission and excitation spectral data for complexes 1?4 and 6. Table S3: TD-DFT RPA singlet excitation calculations for the anion of complex 6. See http://www.rsc.org/suppdata/dt/b3/b308291a/

✍ Benito, Jos�; Berenguer, Jes�s R.; Forni�s, Juan; Gil, Bel�n; G�mez, Julio; Lali 📂 Article 📅 2003 🏛 Royal Society of Chemistry 🌐 English ⚖ 230 KB