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A comparison of experimental and DFT calculations of 195Pt NMR shielding trends for [PtXnY6−n]2− (X, Y = Cl, Br, F and I) anions

A comparison between experimental and calculated gas phase as well as the conductor like screening model DFT 195Pt chemical shifts of a series of octahedral [PtX6 nYn2 complexes for X = Cl, Br, F, I was carried out to assess the accuracy of

出版机构:John Wiley & Sons, Ltd.

刊物名称:Magnetic Resonance in Chemistry

出版时间:2010

ISSN:0749-1581

数据源:报刊文摘

First‐principles calculations of NMR parameters for phosphate materials

In this short review, we discuss the ability to reproduce NMR parameters in the case of phosphates materials through electronic structure calculation within density functional theory linear response. Indeed, the gauge?including projector?augmented wave is today largely used by the solid?

出版机构:John Wiley & Sons, Ltd.

刊物名称:Magnetic Resonance in Chemistry

出版时间:2010

ISSN:0749-1581

数据源:报刊文摘

Experimental and theoretical study of 4-cyanobenzaldehyde isonicotinoyl-hydrazone monohydrate

The molecular geometry, vibrational frequencies, gauge-including atomic orbital (GIAO) 1H and 13C chemical shift values of 4-cyanobenzaldehyde isonicotinoyl-hydrazone monohydrate in the ground state have been calculated by using the Hartree?

出版机构:Elsevier Science

刊物名称:Journal of Molecular Structure

出版时间:2010

ISSN:0022-2860

数据源:报刊文摘

The NMR study of derivatives of substituted inosine – The precursors of AICAr

In this article we describe how the simultaneous presence and interaction of the aromatic ring at position 1 of an inosine derivative with the acetyl group at positions 2, 3, 5 of the furanose ring convert conformation of the nucleoside into the major conformer in solution.

出版机构:Elsevier Science

刊物名称:Journal of Molecular Structure

出版时间:2010

ISSN:0022-2860

数据源:报刊文摘

Experiments for correlating quaternary carbons in RNA bases

The paper presents a set of triple-resonance two-dimensional experiments for correlating all quaternary carbons in RNA bases to one or more of the base protons.

出版机构:Springer Netherlands

刊物名称:Journal of Biomolecular NMR

出版时间:2004

ISSN:0925-2738

数据源:报刊文摘

Asymmetric Phase Transfer Reactions Catalyzed by Chiral Crown Ethers Derived from Monosaccharides

One of the practical applications of sugar-based crown ethers involves their use as chiral catalysts in enantioselective phase transfer reactions.

出版机构:Bentham Science Publishers

刊物名称:Letters in Organic Chemistry

出版时间:2010

ISSN:1570-1786

数据源:报刊文摘

On the structure of unsolvated free-base 5,10,15,20-tetra(3-pyridyl)porphyrin

ombined X-ray and density functional theory (DFT) study on the structure of 5,10,15,20-tetra(3-pyridyl)porphyrin (1) has been undertaken. Single-crystal X-ray diffraction revealed molecules of 1 in the ???? conformation with molecular and crystallographic C i point group symmetry.

出版机构:Elsevier Science

刊物名称:Journal of Molecular Structure

出版时间:2011

ISSN:0022-2860

数据源:报刊文摘

Novel and unusual triterpene from Black Cohosh. Determination of structure of 9,10-seco-9,19-cyclolanostane xyloside (cimipodocarpaside) by NMR, IR and Raman spectroscopy and DFT calculations

new triterpene xyloside, designated cimipodocarpaside was isolated from a Black Cohosh (Actea racemosa L.) extract and its structure was elucidated by means of 1H, 13C NMR, IR and Raman spectroscopy supported by B3LYP/6-31G** calculations.

出版机构:Elsevier Science

刊物名称:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版时间:2011

ISSN:1386-1425

数据源:报刊文摘

Infrared, Raman and NMR spectra, conformational stability, normal coordinate analysis and B3LYP calculations of 5-amino-4-cyano-3-(methylthio)-1H-pyrazole-1-carbothioamide

The Raman and infrared spectra of solid 5-amino-4-cyano-3-(methylthio)-1H-pyrazole-1-carbothioamide (AMPC, C6H7N5S2) were measured in the spectral range of 3700?100cm?1 and 4000?200cm?1 with a resolution of 4 and 0.5cm?1, respectively.

出版机构:Elsevier Science

刊物名称:Journal of Molecular Structure

出版时间:2011

ISSN:0022-2860

数据源:报刊文摘

GIAO DFT 13C/15N chemical shifts in regioisomeric structure determination of fused pyrazoles

The combined use of two-dimensional NMR correlation experiments and gauge including atomic orbital density functional theory in 13C NMR chemical shift (CS) calculations allowed reliable and simple structural determination of regioisomeric heterocyclic systems that originate from the reactions of

出版机构:John Wiley & Sons, Ltd.

刊物名称:Magnetic Resonance in Chemistry

出版时间:2010

ISSN:0749-1581

数据源:报刊文摘