Application of the Multi-standard Methodology for Calculating 1H NMR Chemical Shifts

被引：83

作者：

Sarotti, Ariel M. ^{[1
]}

Pellegrinet, Silvina C. ^{[1
]}

机构：

[1] Univ Nacl Rosario, Inst Quim Rosario CONICET, Fac Ciencias Bioquim & Farmaceut, RA-2000 Rosario, Santa Fe, Argentina

来源：

JOURNAL OF ORGANIC CHEMISTRY | 2012年 / 77卷 / 14期

关键词：

DENSITY-FUNCTIONAL METHODS; AB-INITIO METHODS; STEREOSTRUCTURE ASSIGNMENT; COMPUTATIONAL METHODS; NMR-SPECTROSCOPY; NATURAL-PRODUCTS; STRUCTURAL REASSIGNMENT; CONFORMATIONAL-ANALYSIS; RELATIVE CONFIGURATION; STRUCTURE ELUCIDATION;

D O I：

10.1021/jo3008447

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Gauge including atomic orbitals (GIAO) H-1 NMR chemical shift calculations have been performed for 66 organic compounds at 72 different levels of theory using the multi-standard approach (MSTD) previously developed for C-13 NMR This straightforward computational technique involves the combination of methanol and benzene as standards. The studied methodology has been shown to predict H-1 NMR chemical shifts efficiently at different levels of theory.

引用

页码：6059 / 6065

页数：7

共 50 条

[41] Endohedral 1H NMR Chemical Shifts of H2-, H2O- and NH3-Encapsulated Fullerene Compounds: Accurate Calculation and Prediction
Wang, Guan-Wu
Wu, Ping
Tian, Zhi-Guo
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2009, 2009 (07) : 1032 - 1041
[42] DELTA50: A Highly Accurate Database of Experimental 1H and 13C NMR Chemical Shifts Applied to DFT Benchmarking
Cohen, Ryan D. D.
Wood, Jared S. S.
Lam, Yu-Hong
Buevich, Alexei V. V.
Sherer, Edward C. C.
Reibarkh, Mikhail
Williamson, R. Thomas
Martin, Gary E. E.
MOLECULES, 2023, 28 (06):
[43] Use of quantitative 1H NMR chemical shift changes for ligand docking into barnase
Cioffi, Marina
Hunter, Christopher A.
Packer, Martin J.
Pandya, Maya J.
Williamson, Mike P.
JOURNAL OF BIOMOLECULAR NMR, 2009, 43 (01) : 11 - 19
[44] Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods:: Application to natural substances
Bagno, Alessandro
Rastrelli, Federico
Saielli, Giacomo
CHEMISTRY-A EUROPEAN JOURNAL, 2006, 12 (21) : 5514 - 5525
[45] State of the art and perspectives in the application of quantum chemical prediction of 1H and 13C chemical shifts and scalar couplings for structural elucidation of organic compounds
Navarro-Vazquez, Armando
MAGNETIC RESONANCE IN CHEMISTRY, 2017, 55 (01) : 29 - 32
[46] Essential Parameters for Structural Analysis and Dereplication by 1H NMR Spectroscopy
Pauli, Guido F.
Chen, Shao-Nong
Lankin, David C.
Bisson, Jonathan
Case, Ryan J.
Chadwick, Lucas R.
Goedecke, Tanja
Inui, Taichi
Krunic, Aleksej
Jaki, Birgit U.
McAlpine, James B.
Mo, Shunyan
Napolitano, Jose G.
Orjala, Jimmy
Lehtivarjo, Juuso
Korhonen, Samuli-Petrus
Niemitz, Matthias
JOURNAL OF NATURAL PRODUCTS, 2014, 77 (06): : 1473 - 1487
[47] Boosting the Resolution of 1H NMR Spectra by Homonuclear Broadband Decoupling
Meyer, N. Helge
Zangger, Klaus
CHEMPHYSCHEM, 2014, 15 (01) : 49 - 55
[48] Application of 1H NMR Spectroscopy-Based Metabolomics to Sera of Tuberculosis Patients
Zhou, Aiping
Ni, Jinjing
Xu, Zhihong
Wang, Ying
Lu, Shuihua
Sha, Wei
Karakousis, Petros C.
Yao, Yu-Feng
JOURNAL OF PROTEOME RESEARCH, 2013, 12 (10) : 4642 - 4649
[49] Deuterium Quantification through Deuterium-Induced Remote 1H and 13C NMR Shifts
Knorr, Rudolf
Stephenson, David S.
CHEMISTRY-A EUROPEAN JOURNAL, 2012, 18 (24) : 7501 - 7505
[50] Experimental and Theoretical Evidence of Spin-Orbit Heavy Atom on the Light Atom 1H NMR Chemical Shifts Induced through H•••I- Hydrogen Bond
Vicha, Jan
Svec, Petr
Ruzickova, Zdenka
Samsonov, Maksim A.
Bartova, Katerina
Ruzicka, Ales
Straka, Michal
Dracinsky, Martin
CHEMISTRY-A EUROPEAN JOURNAL, 2020, 26 (40) : 8698 - 8702

← 1 2 3 4 5 →