Theoretical study on the electronic and molecular structures of (C5H5)M(L) (M = rhodium, iridium; L = carbonyl, phosphine) and M(CO)4 (M = ruthenium, osmium) and their ability to activate the carbon-hydrogen bond in methane

1989 ◽  
Vol 111 (26) ◽  
pp. 9177-9185 ◽  
Author(s):  
Tom Ziegler ◽  
Vincenzo Tschinke ◽  
Liangyou Fan ◽  
Axel D. Becke
Keyword(s):  
Hydrogen Bond ◽  
Theoretical Study ◽  
Molecular Structures

A Theoretical Study of Correlation between Hydrogen-Bond Stability andJ-Coupling through a Hydrogen Bond

2003 ◽  
Vol 86 (10) ◽  
pp. 3265-3273 ◽  
Author(s):  
Shun-ichi Kawahara ◽  
Chojiro Kojima ◽  
Kazunari Taira ◽  
Tadafumi Uchimaru
Keyword(s):  
Hydrogen Bond ◽  
Theoretical Study ◽  
Bond Stability

Molecular Structures of Ten Ionic Hydrogen Bond-mediated Anhydrous tert-butylammonium Salts From Different Carboxylic Acids

2021 ◽  
pp. 131917
Author(s):  
Xuejuan Yang ◽  
Yanhong Zhu ◽  
Xinlei Chen ◽  
Xingjun Gao ◽  
Shouwen Jin ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Carboxylic Acids ◽  
Molecular Structures

scholarly journals Crystal structures of butyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate and 2-methoxyethyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate

2019 ◽  
Vol 75 (6) ◽  
pp. 880-887 ◽  
Author(s):  
Rosita Diana ◽  
Angela Tuzi ◽  
Barbara Panunzi ◽  
Antonio Carella ◽  
Ugo Caruso
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Molecular Structures ◽  
Antitumoral Activity ◽  
Space Group ◽  
One Dimensional ◽  
Axis Direction ◽  
Hydrogen Bonding Pattern ◽  
Butyl Group

The title benzofuran derivatives 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate (BF1), C19H18N2O6, and 2-methoxyethyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate (BF2), C18H16N2O7, recently attracted attention because of their promising antitumoral activity. BF1 crystallizes in the space group P\overline{1}. BF2 in the space group P21/c. The nitrophenyl group is inclined to benzofuran moiety with a dihedral angle between their mean planes of 69.2 (2)° in BF1 and 60.20 (6)° in BF2. A common feature in the molecular structures of BF1 and BF2 is the intramolecular N—H...Ocarbonyl hydrogen bond. In the crystal of BF1, the molecules are linked head-to-tail into a one-dimensional hydrogen-bonding pattern along the a-axis direction. In BF2, pairs of head-to-tail hydrogen-bonded chains of molecules along the b-axis direction are linked by O—H...Omethoxy hydrogen bonds. In BF1, the butyl group is disordered over two orientations with occupancies of 0.557 (13) and 0.443 (13).

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