Investigation of the proton donor capacity of aliphatic N-nitroamines by the method of IR spectroscopy. Thermodynamic parameters of complexes with a hydrogen bond

1982 ◽  
Vol 36 (4) ◽  
pp. 457-463 ◽  
Author(s):  
Yu. V. Ulashkevich ◽  
A. G. Bazanov ◽  
G. S. Denisov ◽  
I. V. Tselinskii
Keyword(s):  
Hydrogen Bond ◽  
Ir Spectroscopy ◽  
Thermodynamic Parameters ◽  
Proton Donor ◽  
Donor Capacity

Proton-donor and electron-donor capacity of elements of group VI in the hydrogen bond

1978 ◽  
Vol 14 (5) ◽  
pp. 542-546
Author(s):  
V. K. Pogorelyi
Keyword(s):  
Hydrogen Bond ◽  
Electron Donor ◽  
Proton Donor ◽  
Group Vi ◽  
Donor Capacity

Theoretical analysis of the (HNO)2, (HNO···HNS), and (HNS)2 dimers — A case of red and blue shifts of N–H stretching frequency

2010 ◽  
Vol 88 (8) ◽  
pp. 849-857 ◽  
Author(s):  
Nguyen Tien Trung ◽  
Tran Thanh Hue ◽  
Minh Tho Nguyen
Keyword(s):  
Hydrogen Bond ◽  
Quantum Chemical ◽  
Bond Formation ◽  
Blue Shift ◽  
Proton Donor ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Hydrogen Bond Formation ◽  
Length Contraction ◽  
Moller Plesset

The hydrogen-bonded interactions in the simple (HNZ)2 dimers, with Z = O and S, were investigated using quantum chemical calculations with the second-order Møller–Plesset perturbation (MP2), coupled-cluster with single, double (CCSD), and triple excitations (CCSD(T)) methods in conjunction with the 6-311++G(2d,2p), aug-cc-pVDZ, and aug-cc-pVTZ basis sets. Six-membered cyclic structures were found to be stable complexes for the dimers (HNO)2, (HNS)2, and (HNO–HNS). The pair (HNS)2 has the largest complexation energy (–11 kJ/mol), and (HNO)2 the smallest one (–9 kJ/mol). A bond length contraction and a frequency blue shift of the N–H bond simultaneously occur upon hydrogen bond formation of the N–H···S type, which has rarely been observed before. The stronger the intramolecular hyperconjugation and the lower the polarization of the X–H bond involved as proton donor in the hydrogen bond, the more predominant is the formation of a blue-shifting hydrogen bond.

Hydrogen Bond Enhancement of Fermi Resonances Explored with Ultrafast IR Two-Colour Pump-Probe and 2D-IR Spectroscopy

2014 ◽  
Author(s):  
Christian Greve ◽  
Rene Costard ◽  
Henk Fidder ◽  
Erik T.J. Nibbering
Keyword(s):  
Hydrogen Bond ◽  
Ir Spectroscopy ◽  
Pump Probe ◽  
2D Ir ◽  
Fermi Resonances

scholarly journals Does the Intramolecular Hydrogen Bond Affect the Spectroscopic Properties of Bicyclic Diazole Heterocycles?

2018 ◽  
Vol 2018 ◽  
pp. 1-15 ◽  
Author(s):  
Paweł Misiak ◽  
Alina T. Dubis ◽  
Andrzej Łapiński
Keyword(s):  
Hydrogen Bond ◽  
Quantum Theory ◽  
Intramolecular Hydrogen Bond ◽  
Natural Bond Orbital ◽  
Spectroscopic Properties ◽  
Proton Donor ◽  
Proton Acceptor ◽  
Nbo Method ◽  
Acceptor Group ◽  
Intramolecular Hydrogen

The formation of an intramolecular hydrogen bond in pyrrolo[1,2-a]pyrazin-1(2H)-one bicyclic diazoles was analyzed, and the influence of N-substitution on HB formation is discussed in this study. B3LYP/aug-cc-pVDZ calculations were performed for the diazole, and the quantum theory of atoms in molecules (QTAIM) approach as well as the natural bond orbital (NBO) method was applied to analyze the strength of this interaction. It was found that the intramolecular hydrogen bond that closes an extra ring between the C=O proton acceptor group and the CH proton donor, that is, C=O⋯H–C, influences the spectroscopic properties of pyrrolopyrazine bicyclic diazoles, particularly the carbonyl frequencies. The influence of N-substitution on the aromaticity of heterocyclic rings is also discussed in this report.

In-depth NMR and IR study of the proton transfer equilibrium between [{(MeC(CH2PPh2)3}Ru(CO)H2] and hexafluoroisopropanol

2001 ◽  
Vol 79 (5-6) ◽  
pp. 479-489 ◽  
Author(s):  
Vladimir I Bakhmutov ◽  
Ekaterina V Bakhmutova ◽  
Natalia V Belkova ◽  
Claudio Bianchini ◽  
Lina M Epstein ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Ir Spectroscopy ◽  
Proton Transfer ◽  
Proton Transfer Reaction ◽  
Proton Donor ◽  
Strong Hydrogen Bond ◽  
Nmr Study ◽  
Ir Study

The (carbonyl)dihydride complex [(triphos)Ru(CO)H2] (2) has been synthesized by reaction of the ruthenate [(triphos)RuH3]K (triphos = MeC(CH2PPh2)3) with ethanol saturated with CO. A single crystal X-ray analysis and IR and NMR experiments have shown that 2 adopts in both the solid state and solution an octahedral coordination geometry with a facial triphos ligand, two cis terminal hydrides, and a terminal carbonyl. The reaction of hexafluoro-2-propanol (HFIP) with 2 has been studied in CH2Cl2 solution by IR and NMR spectroscopy. The proton donor interacts with a terminal hydride of 2 forming a rather strong hydrogen bond. The resulting H-bonded adduct [{(triphos)Ru(CO)(H)H}···{HOCH(CF3)2}] (2a) has fully been characterized by in situ NMR and IR techniques. Compound 2a is in equilibrium with the nonclassical η2-H2 complex [(triphos)Ru(CO)H(H2)]+ (2b), which can independently be prepared by protonation of 2 with a strong protic acid at low temperature. Unequivocal characterization of the dihydrogen complex (2b) has been achieved by a multifaceted spectroscopic investigation (Tobs1min = 0.005 s (200 MHz), JH,D [Formula: see text] 30 Hz, DQCC = 78.3 kHz). A combined IR and NMR study of the proton transfer reaction involving 2 and HFIP in CH2Cl2 to give, first, the H-bonded adduct (2a) and, then, the dihydrogen complex (2b) has demonstrated that all these species are in equilibrium in the temperature range from 190 to 260 K. The thermodynamic parameters for the formation of 2a have independently been determined by NMR and IR methods, while those for the formation of 2b have been obtained by IR spectroscopy. An energetic profile for the reaction sequence 2 [Formula: see text] 2a [Formula: see text] 2b is proposed and discussed.Key words: hydrides, hydrogen bonding, ruthenium, IR spectroscopy, NMR spectroscopy.

scholarly journals The structure of salt bridges between Arg+ and Glu− in peptides investigated with 2D-IR spectroscopy: Evidence for two distinct hydrogen-bond geometries

2015 ◽  
Vol 142 (21) ◽  
pp. 212444 ◽  
Author(s):  
Adriana Huerta-Viga ◽  
Saeed Amirjalayer ◽  
Sérgio R. Domingos ◽  
Heleen Meuzelaar ◽  
Alisa Rupenyan ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Ir Spectroscopy ◽  
Salt Bridges ◽  
2D Ir

Evaluation of the thermodynamic parameters for association process of hydrogen bond complexes from the dielectric relaxation measurements.

1983 ◽  
Vol 26 (1) ◽  
pp. 29-40 ◽  
Author(s):  
Amar Singh ◽  
Rajni Misra ◽  
J.P. Shukla ◽  
M.C. Saxena
Keyword(s):  
Hydrogen Bond ◽  
Dielectric Relaxation ◽  
Thermodynamic Parameters ◽  
Relaxation Measurements

Intramolecular hydrogen bonds and the orientation of amino groupsin o-phenylenediamines

1967 ◽  
Vol 45 (19) ◽  
pp. 2135-2141 ◽  
Author(s):  
P. J. Krueger
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Infrared Absorption ◽  
Substituent Effect ◽  
Proton Donor ◽  
Proton Acceptor ◽  
Amino Groups ◽  
Intramolecular Hydrogen Bonds ◽  
Infrared Absorption Spectra ◽  
Intramolecular Hydrogen

The infrared absorption spectra of partially deuterated o-phenylenediamine and 4,5-di-methyl-, 4-methyl-, and 4-chloro-o-phenylenediamine in dilute CCl4 solution show double intramolecular [Formula: see text] hydrogen bonds in which the two NHD groups are equivalent and each group acts as both a proton donor and a proton acceptor. The ring substituent effect on this interaction in these compounds is small. In 4-methoxy-o-phenylenediamine, the amino groups are not equivalent, but double intramolecular hydrogen bonds are still present. In 4-nitro-o-phenylenediamine, only one intramolecular [Formula: see text] hydrogen bond appears to exist. The effect of N-substitution on some of these observations is discussed.

Absorption intensity changes and frequency shifts of fundamental and first overtone bands for OH stretching vibration of methanol upon methanol–pyridine complex formation in CCl4: analysis by NIR/IR spectroscopy and DFT calculations

2016 ◽  
Vol 18 (7) ◽  
pp. 5580-5586 ◽  
Author(s):  
Yoshisuke Futami ◽  
Yasushi Ozaki ◽  
Yukihiro Ozaki
Keyword(s):  
Hydrogen Bond ◽  
Ir Spectroscopy ◽  
Complex Formation ◽  
Dft Calculations ◽  
Frequency Shifts ◽  
Absorption Intensity ◽  
Pyridine Complex ◽  
Intensity Changes ◽  
Stretching Vibration

The first overtone of the OH stretching mode of the OH–N hydrogen bond of the methanol–pyridine complex was observed.

On the Determination of Equilibrium Constant and Thermodynamic Parameters for the Association Process of Hydrogen Bond Complexes Using Relaxation Parameters

1984 ◽  
Vol 13 (3) ◽  
pp. 169-176 ◽  
Author(s):  
Rajni Misra ◽  
Amar Singh ◽  
D. D. Shukla ◽  
J. P. Shukla ◽  
M. C. Saxena
Keyword(s):  
Hydrogen Bond ◽  
Equilibrium Constant ◽  
Thermodynamic Parameters ◽  
Relaxation Parameters
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