TY  - JOUR
A1  - Tian, Guang-Zong
A1  - Hu, Jing
A1  - Zhang, Heng-Xi
A1  - Rademacher, Christoph
A1  - Zou, Xiao-Peng
A1  - Zheng, Hong-Ning
A1  - Xu, Fei
A1  - Wang, Xiao-Li
A1  - Linker, Torsten
A1  - Yin, Jian
T1  - Synthesis and conformational analysis of linear homo- and heterooligomers from novel 2-C-branched sugar amino acids (SAAs)
JF  - Scientific reports
N2  - Sugar amino acids (SAAs), as biologically interesting structures bearing both amino and carboxylic acid functional groups represent an important class of multifunctional building blocks. In this study, we develop an easy access to novel SAAs in only three steps starting from nitro compounds in high yields in analytically pure form, easily available by ceric (IV) mediated radical additions. Such novel SAAs have been applied in the assembly of total nine carbopeptoids with the form of linear homo-and heterooligomers for the structural investigations employing circular dichroism (CD) spectroscopy, which suggest that the carbopeptoids emerge a well-extended, left (or right)-handed conformation similar to polyproline II (PPII) helices. NMR studies also clearly demonstrated the presence of ordered secondary structural elements. 2D-ROESY spectra were acquired to identify i+1NH <-> (C1H)-C-i, (C2H)-C-i correlations which support the conformational analysis of tetramers by CD spectroscopy. These findings provide interesting information of SAAs and their oligomers as potential scaffolds for discovering new drugs and materials.
Y1  - 2018
U6  - https://doi.org/10.1038/s41598-018-24927-6
SN  - 2045-2322
VL  - 8
PB  - Nature Publ. Group
CY  - London
ER  - 
TY  - JOUR
A1  - Knight, Joseph W.
A1  - Wang, Xiaopeng
A1  - Gallandi, Lukas
A1  - Dolgounitcheva, Olga
A1  - Ren, Xinguo
A1  - Ortiz, J. Vincent
A1  - Rinke, Patrick
A1  - Körzdörfer, Thomas
A1  - Marom, Noa
T1  - Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods
JF  - Journal of chemical theory and computation
N2  - The performance of different GW methods is assessed for a set of 24 organic acceptors. Errors are evaluated with respect to coupled cluster singles, doubles, and perturbative triples [CCSD(T)] reference data for the vertical ionization potentials (IPs) and electron affinities (EAs), extrapolated to the complete basis set limit. Additional comparisons are made to experimental data, where available. We consider fully self-consistent GW (scGW), partial self-consistency in the Green’s function (scGW0), non-self-consistent G0W0 based on several mean-field starting points, and a “beyond GW” second-order screened exchange (SOSEX) correction to G0W0. We also describe the implementation of the self-consistent Coulomb hole with screened exchange method (COHSEX), which serves as one of the mean-field starting points. The best performers overall are G0W0+SOSEX and G0W0 based on an IP-tuned long-range corrected hybrid functional with the former being more accurate for EAs and the latter for IPs. Both provide a balanced treatment of localized vs delocalized states and valence spectra in good agreement with photoemission spectroscopy (PES) experiments.
Y1  - 2016
U6  - https://doi.org/10.1021/acs.jctc.5b00871
SN  - 1549-9618
SN  - 1549-9626
VL  - 12
SP  - 615
EP  - 626
PB  - American Chemical Society
CY  - Washington
ER  -