✦ LIBER ✦

DFT calculations of 1H chemical shifts, simulated and experimental NMR spectra for sarcosine

✍ Scribed by Z. Atieh; A.R. Allouche; A. Lazariev; D. Van Ormondt; D. Graveron-Demilly; M. Aubert-Frécon

Book ID: 108109144
Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 308 KB
Volume: 492
Category: Article
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2010.04.054

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

1 H NMR spectra of alkane-1,3-diols in b

1 H NMR spectra of alkane-1,3-diols in benzene: GIAO/DFT shift calculations

✍ Lomas, John S. 📂 Article 📅 2013 🏛 John Wiley and Sons 🌐 English ⚖ 934 KB

DFT-GIAO calculations of 19F NMR chemica

DFT-GIAO calculations of 19F NMR chemical shifts for perfluoro compounds

✍ Haruhiko Fukaya; Taizo Ono 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 97 KB

The (19)F NMR shieldings for 53 kinds of perfluoro compounds were calculated by the B3LYP-GIAO method using the 6-31G(d), 6-31+G(d), 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p), 6-311++G(d,p), 6-311G(2d,2p), 6-311++G(2d,2p), 6-311++G(2df,2p), 6-311++G(3d,2p), and 6-311++G(3df,2p) basis sets. The diffuse f

1 H NMR spectra of ethane-1,2-diol and o

1 H NMR spectra of ethane-1,2-diol and other vicinal diols in benzene: GIAO/DFT shift calculations

✍ Lomas, John S. 📂 Article 📅 2012 🏛 John Wiley and Sons 🌐 English ⚖ 703 KB

A Laboratory Assignment in 1H NMR Spectr

A Laboratory Assignment in 1H NMR Spectroscopy: A Comparative Analysis of Calculated and Experimental 1H NMR Chemical Shifts

✍ Van Arnum, Susan D. 📂 Article 📅 2006 🏛 American Chemical Society 🌐 English ⚖ 95 KB

Simulation of 2D 1H homo- and 1H–13C het

Simulation of 2D 1H homo- and 1H–13C heteronuclear NMR spectra of organic molecules by DFT calculations of spin–spin coupling constants and 1H and 13C-chemical shifts

✍ Carla Bassarello; Paola Cimino; Luigi Gomez-Paloma; Raffaele Riccio; Giuseppe Bi 📂 Article 📅 2003 🏛 Elsevier Science 🌐 French ⚖ 829 KB

gNMR simulated 1H and proton-coupled 13C

gNMR simulated 1H and proton-coupled 13C NMR spectra of substituted 3-nitropyridines. GIAO/DFT calculated values of proton and carbon chemical shifts and coupling constants

✍ Alan R. Katritzky; Novruz G. Akhmedov; Alâattin Güven; Jacek Doskocz; Rena G. Ak 📂 Article 📅 2006 🏛 Elsevier Science 🌐 English ⚖ 781 KB