THEORETICAL STUDY OF THE HYDROGEN BOND CHARACTER BETWEEN THE FNO AND HO2 RADICAL

2010 ◽  
Vol 09 (05) ◽  
pp. 925-934 ◽  
Author(s):  
QIN HE ◽  
ZHI-FENG LI
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Theoretical Study ◽  
Basis Sets ◽  
Potential Density ◽  
Geometrical Characteristics ◽  
Intramolecular Hydrogen ◽  
Hydrogen Bonding Site ◽  
Ho2 Radical ◽  
Bond Character

The hydrogen-bonding characters between FNO and HO2 radical are studied systematically with the MPWB1K method and 6-311++G (d, p), aug-cc-PVDZ as well as aug-cc-PVTZ basis sets. The relevant geometrical characteristics, energy properties, and the characters of the intramolecular hydrogen bonds have been reported in this work. In addition, the changes of electrostatic potential density are presented for further understanding the nature of hydrogen bonds and the preference of F atom as the hydrogen-bonding site.

Theoretical study of intramolecular hydrogen bonding and molecular geometry of 2-trifluoromethylphenol

10.1002/jcc.2 ◽  
1996 ◽  
Vol 17 (16) ◽  
pp. 1804-1819 ◽  
Author(s):  
Attila Kov�cs ◽  
Istv�n Kolossv�ry ◽  
G�bor I. Csonka ◽  
Istv�n Hargittai
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Molecular Geometry ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen

scholarly journals Taming the Reactivity of Alkyl Azides by Intramolecular Hydrogen Bonding: Site-Selective Conjugation of Unhindered Diazides

2021 ◽  
Author(s):  
Koshiro Maegawa ◽  
Hiroki Tanimoto ◽  
Seiji Onishi ◽  
Takenori Tomohiro ◽  
Tsumoru Morimoto ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Click Chemistry ◽  
Intramolecular Hydrogen Bonding ◽  
Alkyl Azides ◽  
Organic Azides ◽  
Intramolecular Hydrogen ◽  
Site Selective ◽  
Hydrogen Bonding Site ◽  
Bonding Site

Organic azides are still in the center of click chemistry connecting two molecules. However, taming the conjugation selectivity of azides is difficult without the help of the bulky groups. We...

Intra- and inter-molecular hydrogen bonding in diphytanylglycerol phospholipids: an infrared spectroscopic investigation

1990 ◽  
Vol 68 (1) ◽  
pp. 266-273 ◽  
Author(s):  
L. C. Stewart ◽  
M. Kates ◽  
P. W. Yang ◽  
H. H. Mantsch
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Intramolecular Hydrogen Bond ◽  
Membrane Lipids ◽  
Head Group ◽  
Exact Nature ◽  
Oh Groups ◽  
Intramolecular Hydrogen ◽  
Phosphate Groups

A series of diphytanylglycerol phospholipids, i.e., diphytanylglycerol phosphate (PA), diphytanylglycerol phosphoglycerophosphate (PGP), the tri- and tetra-methyl derivatives of PGP, and the 2-deoxyglycerol analogue of PGP (dPGP) were studied by Fourier transform infrared spectroscopy. The use of the "deoxy" and methylated analogues of PGP, as well as that of PA and PGP of varying degrees of ionization, allowed the assignment of characteristic infrared bands associated with the phosphate groups. Analysis of these phosphate bands showed that at neutral pH, each of the two phosphate moieties in PGP is singly ionized, whereas in dPGP the phosphomonoester is doubly ionized. This is a consequence of the marked increase in the pK of one of the P-OH groups on the terminal phosphate of PGP (pK > 11), owing to the formation of an intramolecular hydrogen bond between the head group glycerol hydroxyl and the phosphate groups of PGP. Such an intramolecular hydrogen bond can not be formed by the dPGP analogue, and thus both negative charges in dPGP are located at the terminal phosphomonoester group. The O=P—OH groups of PGP also forms a network of intermolecular hydrogen bonds, the exact nature of which depends on concentration and degree of ionization. The possibility of a complex network of hydrogen bonds within (intramolecular) and between (intermolecular) anionic membrane lipids such as that found in PGP, is consistent with the hypothesis that these lipids function as proton-conducting pathways in membranes.Key words: phospholipids, infrared, hydrogen bonding, phosphatidylglycerophosphate, 2-deoxyphosphatidylglycerophosphate.

Theoretical study of the substituent effect on the intramolecular hydrogen bonds in di(4-hydroxycoumarin) derivatives

2006 ◽  
Vol 106 (6) ◽  
pp. 1304-1315 ◽  
Author(s):  
Tzvetan Mihaylov ◽  
Ivelina Georgieva ◽  
Günther Bauer ◽  
Irena Kostova ◽  
Ilia Manolov ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Substituent Effect ◽  
Theoretical Study ◽  
Intramolecular Hydrogen Bonds ◽  
Intramolecular Hydrogen

Structure and hydrogen bonding in 2,4-dihydroxybenzoic acid at 90, 100, 110 and 150 K; a theoretical and single-crystal X-ray diffraction study

2007 ◽  
Vol 63 (2) ◽  
pp. 303-308 ◽  
Author(s):  
Andrew Parkin ◽  
Martin Adam ◽  
Richard I. Cooper ◽  
Derek S. Middlemiss ◽  
Chick C. Wilson
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Hydrogen Bonds ◽  
X Ray Diffraction ◽  
Dihydroxybenzoic Acid ◽  
X Ray ◽  
Hydrogen Bond System ◽  
Proton Disorder ◽  
Intramolecular Hydrogen ◽  
Carboxylic Acid Dimer

A new polymorph of 2,4-dihydroxybenzoic acid is reported. The structure was characterized by multiple-temperature X-ray diffraction and solid-state DFT computations. The material shows a geometric pattern of hydrogen bonding consistent with cooperativity between the intermolecular carboxylic acid dimer and intramolecular hydrogen bonds. The presence of proton disorder within this hydrogen-bond system, which would support such a cooperative model, was not fully ruled out by the initial X-ray studies. However, solid-state calculations on the three possible end-point tautomers indicate that the dominant crystallographically observed configuration is substantially lower in energy than the other tautomers (by at least 9 kJ mol−1), indicating that no disorder should be expected. It is therefore concluded that no disorder is observed either in the intra- or intermolecular hydrogen bonds of the title compound and that the cooperativity between the hydrogen bonds is not present within the temperature range studied.

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