ChemInform Abstract: The Conformational Analysis of Organic Molecules by Theoretical Calculations.

ChemInform ◽  
2010 ◽  
Vol 33 (10) ◽  
pp. no-no
Author(s):  
Jun Kawakami ◽  
Yasushi Kawakami ◽  
Ryo Miyamoto ◽  
Kazuo Nakamura ◽  
Hisako Kojima ◽  
...  
2009 ◽  
Vol 72 (5) ◽  
pp. 1089-1096 ◽  
Author(s):  
Carina R. Martins ◽  
Lucas C. Ducati ◽  
Cláudio F. Tormena ◽  
Roberto Rittner

Tetrahedron ◽  
2021 ◽  
Vol 79 ◽  
pp. 131865
Author(s):  
Toby Lewis-Atwell ◽  
Piers A. Townsend ◽  
Matthew N. Grayson

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2502-2507
Author(s):  
WAKANA NAKAGAWARA ◽  
HIRONORI TSUNOYAMA ◽  
ARI FURUYA ◽  
FUMINORI MISAIZU ◽  
KOICHI OHNO

We have examined chemical reactions of small silicon cluster ions [Formula: see text] for n = 7 - 16 with polar organic molecules M ( M = CH 3 CN , CD 3 OD , C 2 H 5 CN , and C 2 H 5 OH ). The intensities of the adsorption products [Formula: see text] for m = 1 and 2 were investigated as a function of n. We found for all polar molecules that the relative intensity of Si n M + to the unreacted [Formula: see text] is smaller for n = 11, 13, and 14, that is, the adsorption reactivity is smaller for these n than others. It was also commonly observed that the [Formula: see text] ion are more intense than neighboring n. We discussed the relationship of the reactivity with the geometrical structures and the stabilities of the bare [Formula: see text] ions and adsorbed [Formula: see text] ions, from theoretical calculations based on density functional theory.


Molecules ◽  
2020 ◽  
Vol 25 (7) ◽  
pp. 1624 ◽  
Author(s):  
Bagrat A. Shainyan

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.


2020 ◽  
Vol 923 ◽  
pp. 121433 ◽  
Author(s):  
Bagrat A. Shainyan ◽  
Elena N. Suslova ◽  
Tran Dinh Phien ◽  
Sergey A. Shlykov ◽  
Larisa P. Oznobikhina

2016 ◽  
Vol 69 (3) ◽  
pp. 291
Author(s):  
Jorge L. Jios ◽  
Rudolf Wartchow ◽  
Gustavo A. Echeverría ◽  
Helmut Duddeck

The conformational study by X-ray diffraction of 12 aroyl esters of ortho-acetyl phenols is reported. The data are supported by theoretical calculations and described in terms of co-planarity, intramolecular steric interference, and intermolecular contacts. The observed hindrance was correlated with the C=O stretching vibration values in infrared spectroscopy.


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