Theoretical calculations on thiamine and related compounds. II. Conformational analysis and electronic properties of 2-(.alpha.-hydroxyethyl)thiamine

1976 ◽  
Vol 98 (3) ◽  
pp. 808-813 ◽  
Author(s):  
Frank Jordan
Keyword(s):  
Conformational Analysis ◽  
Electronic Properties ◽  
Theoretical Calculations ◽  
Related Compounds

scholarly journals Silacyclohexanes, Sila(hetero)cyclohexanes and Related Compounds: Structure and Conformational Analysis

Molecules ◽  
2020 ◽  
Vol 25 (7) ◽  
pp. 1624 ◽  
Author(s):  
Bagrat A. Shainyan
Keyword(s):  
Nmr Spectroscopy ◽  
Electron Diffraction ◽  
Low Temperature ◽  
Conformational Analysis ◽  
Gas Phase ◽  
Theoretical Calculations ◽  
Gas Electron Diffraction ◽  
Experimental Measurements ◽  
Related Compounds

Conformational analysis of Si-mono- and Si,Si-disubstituted silacyclohexanes as well as their analogues with a heteroatom(s) in the ring is reviewed with the focus on the recent results. Experimental measurements in the gas phase (gas electron diffraction, GED) and low temperature NMR spectroscopy (LT NMR) on 1H, 13C and 29Si nuclei are described along with theoretical calculations at the DFT and MP2 levels of theory. Structural and conformational specific features are shown to be principally different from those of the carbon predecessors—the corresponding cyclohexanes, oxanes, thianes and piperidines. The role of various effects (steric, hyperconjugation, stereoelectronic, electrostatic) is demonstrated.

Conformational Analysis of Opioid Receptor-Selective Peptides Using Nuclear Magnetic Resonance and Theoretical Calculations

1991 ◽  
Author(s):  
Victor J. Hurby ◽  
◽  
Om Prakash ◽  
Wieslaw Kazmierski ◽  
Catherine Gehrig ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Conformational Analysis ◽  
Opioid Receptor ◽  
Theoretical Calculations ◽  
Nuclear Magnetic

Theoretical calculations on structural and electronic properties of BGaAsBi alloys

2015 ◽  
Vol 88 (11) ◽  
Author(s):  
Metin Aslan ◽  
Battal G. Yalcin ◽  
Mehmet Ustundag ◽  
Sadik Bagci
Keyword(s):  
Electronic Properties ◽  
Theoretical Calculations ◽  
Structural And Electronic Properties

Conformational analysis of 2-halocyclopentanones by NMR and IR spectroscopies and theoretical calculations

2009 ◽  
Vol 72 (5) ◽  
pp. 1089-1096 ◽  
Author(s):  
Carina R. Martins ◽  
Lucas C. Ducati ◽  
Cláudio F. Tormena ◽  
Roberto Rittner
Keyword(s):  
Conformational Analysis ◽  
Theoretical Calculations

ChemInform Abstract: Analogues of Cytostatic, Fused Indazolinones: Synthesis, Conformational Analysis and Cytostatic Activity Against HeLa Cells of Some 1-Substituted Indazolols, 2-Substituted Indazolinones, and Related Compounds.

ChemInform ◽  
2010 ◽  
Vol 27 (38) ◽  
pp. no-no
Author(s):  
V. J. ARAN ◽  
M. FLORES ◽  
P. MUNOZ ◽  
J. A. PAEZ ◽  
P. SANCHEZ-VERDU ◽  
...  
Keyword(s):  
Conformational Analysis ◽  
Hela Cells ◽  
Cytostatic Activity ◽  
Related Compounds

Conformational analysis of the core unit of crownophanes by ab initio calculations: 1,1-dibenzylethylene and related compounds

2000 ◽  
pp. 2448-2452 ◽  
Author(s):  
Seiji Tsuzuki ◽  
Hirohiko Houjou ◽  
Yoshinobu Nagawa ◽  
Kazuhisa Hiratani
Keyword(s):  
Conformational Analysis ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
The Core ◽  
Related Compounds

Geometric Structures and Electronic Properties of AlnV0/– (n = 5–14) Clusters: Photoelectron Spectroscopy and Theoretical Calculations

2018 ◽  
Vol 123 (3) ◽  
pp. 1931-1938 ◽  
Author(s):  
Xinxin Xia ◽  
Zeng-Guang Zhang ◽  
Hong-Guang Xu ◽  
Xiling Xu ◽  
Xiaoyu Kuang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Photoelectron Spectroscopy ◽  
Theoretical Calculations ◽  
Geometric Structures
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