✦ LIBER ✦

Conformational effects on NMR chemical shifts of half-cage alcohols calculated by GIAO-DFT

✍ Scribed by Peter R. Seidl; J. Walkimar de M. Carneiro; J. Glauco R. Tostes; Jacques F. Dias; Paulo S.S. Pinto; Valentim E.U. Costa; Carlton A. Taft

Book ID: 114141805
Publisher: Elsevier Science
Year: 2002
Tongue: English
Weight: 98 KB
Volume: 579
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(01)00720-5

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

NMR spectroscopy in environmental chemis

NMR spectroscopy in environmental chemistry: 1H and 13C NMR chemical shift assignments of chlorinated dibenzothiophenes based on two-dimensional NMR techniques and ab initio MO and DFT/GIAO calculations

✍ Erkki Kolehmainen; Jari Koivisto; Vladimir Nikiforov; Mikael Peräkylä; Kari Tupp 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 71 KB 👁 2 views

1 H and 13 C NMR spectra for seven chlorinated dibenzothiophenes (DBTs) were measured. Complete 1 H and 13 C NMR chemical shift assignments for 2, 8-and 3,7-dichloro-and 2,3,6,8-, 2,3,7,8-and 2,4,6,8-tetrachloro congeners are based on z-gradient selected inverse (proton detected) two-dimensional het

Conformational analysis of a seven-membe

Conformational analysis of a seven-membered ring azasugar, (3R,4R,6S)-trihydroxyazepane: Comparison of GIAO calculation and experimental NMR spectra on 13C chemical shifts

✍ Pao-Ling Yeh; Chin-Kuen Tai; Tzenge-Lien Shih; Hui-Ling Hsiao; Bo-Cheng Wang 📂 Article 📅 2012 🏛 Elsevier Science 🌐 English ⚖ 744 KB

Ab Initio/DFT/GIAO−CCSD(T) Calculational

Ab Initio/DFT/GIAO−CCSD(T) Calculational Study of the t -Butyl Cation: Comparison of Experimental Data with Structures, Energetics, IR Vibrational Frequencies, and 13 C NMR Chemical Shifts Indicating Preferred C s Conformation

✍ Rasul, Golam; Chen, Jonathan L.; Prakash, G. K. Surya; Olah, George A. 📂 Article 📅 2009 🏛 American Chemical Society 🌐 English ⚖ 675 KB

1H, 13C NMR spectral and single crystal

1H, 13C NMR spectral and single crystal structural studies of toxaphene congeners. Quantum chemical calculations for preferred conformers of 2,5-endo,6-exo,8,9,9,10,10-octachloro-2-bornene and their DFT/GIAO 13C chemical shifts

✍ K. Laihia; A. Valkonen; E. Kolehmainen; R. Suontamo; M. Nissinen; V. Nikiforov; 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 183 KB

2-bornene (6) are reported. Their chemical shift assignments have been obtained by means of Pulsed Field Gradient (PFG) Double Quantum Filtered (DQF) 1 H, 1 H correlation spectroscopy (COSY), PFG 1 H, 13 C Heteronuclear Multiple Quantum Coherence (HMQC) and PFG 1 H, 13 C Heteronuclear Multiple Bond

How Do Spin–Orbit-Induced Heavy-Atom Eff

How Do Spin–Orbit-Induced Heavy-Atom Effects on NMR Chemical Shifts Function? Validation of a Simple Analogy to Spin–Spin Coupling by Density Functional Theory (DFT) Calculations on Some Iodo Compounds

✍ Martin Kaupp; Olga L. Malkina; Vladimir G. Malkin; Pekka Pyykkö 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 191 KB 👁 2 views

Protonation and phase effects on the NMR

Protonation and phase effects on the NMR chemical shifts of imidazoles and pyrazoles: experimental results and GIAO calculationsElectronic supplementary information (ESI) available: absolute and relative shieldings calculated at the B3LYP/6-311++G**//B3LYP/6-311++G** level for compounds V to XXI as well as pyrazole and 3,5-dimethylpyrazole dimers, trimers and tetramers (420 shieldings). See http://www.rsc.org/suppdata/nj/b2/b210251j/

✍ Claramunt, Rosa M.; López, Concepción; García, María Ángeles; Denisov, Gleb S.; 📂 Article 📅 2003 🏛 Royal Society of Chemistry 🌐 English ⚖ 280 KB