Rapid evaluation of the interaction energies for carbohydrate-containing hydrogen-bonded complexes via the polarizable dipole–dipole interaction model combined with NBO or AM1 charge

RSC Advances ◽  
2015 ◽  
Vol 5 (9) ◽  
pp. 6452-6461 ◽  
Author(s):  
Jiao-Jiao Hao ◽  
Chang-Sheng Wang
Keyword(s):  
Hydrogen Bond ◽  
Interaction Model ◽  
Dipole Interaction ◽  
Rapid Evaluation ◽  
Interaction Energies ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The polarizable dipole–dipole interaction model has been developed to rapidly and accurately estimate the hydrogen bond distances and interaction energies for carbohydrate-containing hydrogen-bonded complexes.

Rapid evaluation of the interaction energies for O–H···O hydrogen-bonded complexes

2014 ◽  
Vol 133 (8) ◽  
Author(s):  
Jiao-Jiao Hao ◽  
Shu-Shi Li ◽  
Xiao-Nan Jiang ◽  
Xiao-Lei Li ◽  
Chang-Sheng Wang
Keyword(s):  
Rapid Evaluation ◽  
Interaction Energies ◽  
Bonded Complexes ◽  
Hydrogen Bonded

scholarly journals A test of ab initio-generated, radial intermolecular potential energy functions for five axially-symmetric, hydrogen-bonded complexes B⋯HF, where B = N2, CO, PH3, HCN and NH3

2021 ◽  
Vol 23 (12) ◽  
pp. 7271-7279
Author(s):  
Anthony C. Legon
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Ab Initio ◽  
Intermolecular Potential ◽  
Axially Symmetric ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Acceptor Atom ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Radial P.E. functions of hydrogen-bonded complexes B⋯HF (B = N2, CO, PH3, HCN and NH3) have been calculated ab initio at the CCSD(T)(F12C)/cc-pVTZ-F12 level as a function of the hydrogen-bond length r(Z⋯H), where Z is the H-bond acceptor atom of B.

Infrared spectroscopic characterization of hydrogen-bonded propylene oxide − ethanol and propylene oxide − 2-fluoroethanol complexes isolated in solid neon matrices

2013 ◽  
Vol 91 (12) ◽  
pp. 1292-1302 ◽  
Author(s):  
Osama Y. Ali ◽  
Elyse Jewer ◽  
Travis D. Fridgen
Keyword(s):  
Hydrogen Bond ◽  
Propylene Oxide ◽  
Spectroscopic Characterization ◽  
Hydrogen Bond Donor ◽  
Hydrogen Bond Acceptor ◽  
Reduced Frequency ◽  
Enthalpy Of Proton Transfer ◽  
The Difference ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The infrared absorption spectra of hydrogen-bonded complexes of propylene oxide with either ethanol or 2-fluoroethanol have been recorded in neon matrices. Mixtures of propylene oxide and ethanol or propylene oxide and 2-fluoroethanol vapors were mixed with an excess of neon gas and deposited onto a KBr substrate at 4.2 K. The results indicate that hydrogen-bonded complexes were formed with propylene oxide as the hydrogen bond acceptor and either ethanol or 2-fluoroethanol as the hydrogen bond donors. The features assigned to the O−H stretch were red-shifted by 175 and 193 cm−1 for the ethanol- and 2-fluoroethanol-containing complexes, respectively. The difference in red shifts can be accounted for due to the greater acidity of 2-fluroethanol. Deuterium isotope experiments were conducted to help confirm the assignment of the O–H stretch for the complexes. As well, structures and infrared spectra were calculated using B3LYP/6-311++G(2d,2p) calculations and were used to compare with the experimental spectra. A “scaling equation” rather than a scaling factor was used and is shown to greatly increase the utility of the calculations when comparing with experimental spectra. An examination of the O–H stretching red shifts for many hydrogen-bound complexes reveals a relationship between the shift and the difference between the acidity of the hydrogen bond donor and the basicity of the hydrogen bond acceptor (the enthalpy of proton transfer). Both hydrogen-bonded complexes and proton-bound complexes appear to have a maximum in the reduced frequency value that corresponds to complexes where the hydrogen/proton are equally shared between the two bases.

Hydrogen bond induced enhancement of Fermi resonances in N–H⋯N hydrogen bonded complexes of anilines

2018 ◽  
Vol 20 (33) ◽  
pp. 21557-21566 ◽  
Author(s):  
Saurabh Mishra ◽  
Jer-Lai Kuo ◽  
G. Naresh Patwari
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Fermi Resonance ◽  
Alkyl Amines ◽  
Fermi Resonances ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Enhancement of Fermi resonance intensities due to the formation of N–H⋯N hydrogen bonding of anilines with alkyl amines is analyzed using a two-state deperturbation model.

Bonding topology, hydrogen bond strength, and vibrational chemical shifts on hetero-ring hydrogen-bonded complexes — Theoretical insights revisited

2012 ◽  
Vol 90 (4) ◽  
pp. 368-375 ◽  
Author(s):  
Boaz G. Oliveira ◽  
Regiane C. M. U. Araújo
Keyword(s):  
Hydrogen Bond ◽  
Bond Strength ◽  
Chemical Shifts ◽  
Dipole Moments ◽  
Interaction Strength ◽  
Hydrogen Bond Strength ◽  
Electronic Densities ◽  
Bonded Complexes ◽  
Hydrogen Bonded

This work presents a theoretical study about the interaction strength of the hydrogen-bonded complexes C2H4O···HF, C3H6O···HF, C2H4O···HCF3, and C3H6O···HCF3 at the B3LYP/6–311++G(d,p) level. The structures, hydrogen bond energies, charge transfers, and dipole moments of these complexes were analyzed in accordance with routine spectroscopy events, such as the red- and blue-shifts on the stretch frequencies of the proton donors (HF and HCF3). The ChelpG atomic charges were used to quantify the charge-transfer fluxes from electron donor (O) towards to acceptors (HF or HCF3). Moreover, the topological calculations on the basis of the quantum theory of atoms in molecules (QTAIM) approach were also used to unveil the hydrogen bond strength (O···H), mainly in the determination of their electronic densities and Laplacian shapes.

Correlating Photoacidity to Hydrogen-Bond Structure by Using the Local O–H Stretching Probe in Hydrogen-Bonded Complexes of Aromatic Alcohols

2015 ◽  
Vol 119 (20) ◽  
pp. 4800-4812 ◽  
Author(s):  
Brian T. Psciuk ◽  
Mirabelle Prémont-Schwarz ◽  
Benjamin Koeppe ◽  
Sharon Keinan ◽  
Dequan Xiao ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Aromatic Alcohols ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Pressure Dependence of the Proton Transfer Equilibrium in Hydrogen Bonded Complexes

1986 ◽  
Vol 41 (1-2) ◽  
pp. 225-229 ◽  
Author(s):  
Mariusz Maćkowiak ◽  
Piotr Kozioł ◽  
Jan Stankowski
Keyword(s):  
Hydrogen Bond ◽  
Proton Transfer ◽  
Pressure Dependence ◽  
Pressure Coefficient ◽  
Nitrogen Bases ◽  
Single Well ◽  
Double Well Potential ◽  
Bonded Complexes ◽  
Hydrogen Bonded

35Cl NQR measurements were carried out on complexes of pentachlorophenol with nitrogen bases as a function of pressure (up to 300 MPa) and of temperature. It is shown that the sign and magnitude of the pressure coefficient of the 35Cl NQR frequency is related to the degree of proton transfer. An anomaly in the pressure coefficient of ν (35Cl) has been observed near 50% of the proton transfer in the hydrogen bond. This anomaly is discussed assuming that the proton transfer equilibrium is pressure dependent. The fact that the transition from the double-well potential of the hydrogen bond to the single-well potential occurs in the critical manner is also taken into account.

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