How is hydrogen-bonding influenced by solvent density? The spectroscopic study and modeling of the interaction between a proton donor and acceptor from the gas phase to supercritical fluid states

1993 ◽  
Vol 115 (24) ◽  
pp. 11099-11109 ◽  
Author(s):  
Sergei G. Kazarian ◽  
Ram B. Gupta ◽  
Matthew J. Clarke ◽  
Keith P. Johnston ◽  
Martyn Poliakoff
Keyword(s):  
Hydrogen Bonding ◽  
Spectroscopic Study ◽  
Gas Phase ◽  
Supercritical Fluid ◽  
Proton Donor ◽  
Donor And Acceptor ◽  
Solvent Density

Effects of different proton donor and acceptor groups on excited-state intramolecular proton transfers of amino-type and hydroxy-type hydrogen-bonding molecules: theoretical insights

2017 ◽  
Vol 41 (17) ◽  
pp. 8761-8771 ◽  
Author(s):  
Narissa Kanlayakan ◽  
Khanittha Kerdpol ◽  
Chanatkran Prommin ◽  
Rusrina Salaeh ◽  
Warinthon Chansen ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Excited State ◽  
Proton Donor ◽  
Proton Transfers ◽  
Donor And Acceptor ◽  
Td Dft ◽  
Proton Donors

The effect of proton donors (NH and OH) on ESIPT was investigated using DFT and TD-DFT.

Investigation of Adsorption Effect of Carbon Monoxide on Coniine: A DFT Study

2021 ◽  
Vol 17 ◽  
Author(s):  
Siyamak Shahab ◽  
Masoome Sheikhi ◽  
Mehrnoosh Khaleghian ◽  
Marina Murashko ◽  
Mahin Ahmadianarog ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Gas Phase ◽  
Density Functional ◽  
Energy Gap ◽  
Adsorption Effect ◽  
Chemical Shift Tensors ◽  
Solvent Water ◽  
Donor And Acceptor ◽  
Before And After ◽  
Electron Donor And Acceptor

: For the first time in the present study, the non-bonded interaction of the Coniine (C8H17N) with carbon monoxide (CO) was investigated by density functional theory (DFT/M062X/6-311+G*) in the gas phase and solvent water. The adsorption of the CO over C8H17N was affected on the electronic properties such as EHOMO, ELUMO, the energy gap between LUMO and HOMO, global hardness. Furthermore, chemical shift tensors and natural charge of the C8H17N and complex C8H17N/CO were determined and discussed. According to the natural bond orbital (NBO) results, the molecule C8H17N and CO play as both electron donor and acceptor at the complex C8H17N/CO in the gas phase and solvent water. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in two molecules C8H17N and CO. We have also investigated the charge distribution for the complex C8H17N/CO by molecular electrostatic potential (MEP) calculations using the M062X/6-311+G* level of theory. The electronic spectra of the C8H17N and complex C8H17N/CO were calculated by time dependent DFT (TD-DFT) for investigation of the maximum wavelength value of the C8H17N before and after the non-bonded interaction with the CO in the gas phase and solvent water. Therefore, C8H17N can be used as strong absorbers for air purification and reduce environmental pollution.

scholarly journals Hydrogen Bonds: Raman Spectroscopic Study

2021 ◽  
Vol 22 (10) ◽  
pp. 5380
Author(s):  
Boris A. Kolesov
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Spectroscopic Study ◽  
Raman Spectra ◽  
Temperature Region ◽  
Vibrational Frequency ◽  
Chemical Compounds ◽  
Raman Spectroscopic ◽  
Raman Spectroscopic Study ◽  
Proton Dynamics

The work outlines general ideas on how the frequency and the intensity of proton vibrations of X–H×××Y hydrogen bonding are formed as the bond evolves from weak to maximally strong bonding. For this purpose, the Raman spectra of different chemical compounds with moderate, strong, and extremely strong hydrogen bonds were obtained in the temperature region of 5 K–300 K. The dependence of the proton vibrational frequency is schematically presented as a function of the rigidity of O-H×××O bonding. The problems of proton dynamics on tautomeric O–H···O bonds are considered. A brief description of the N–H···O and C–H···Y hydrogen bonds is given.

Gas-phase photoelectron spectroscopic study of (σ-allyl)Mn(CO)5 and (σ-allyl)Re(CO)5

1998 ◽  
Vol 563 (1-2) ◽  
pp. 147-152 ◽  
Author(s):  
Dávid Frigyes ◽  
László Szepes
Keyword(s):  
Spectroscopic Study ◽  
Gas Phase

Spectroscopic study of hydrogen bonding in the enol form of β-diketones—II. Symmetry of the hydrogen bond

1979 ◽  
Vol 35 (12) ◽  
pp. 1289-1295 ◽  
Author(s):  
S.F. Tayyari ◽  
Th. Zeegers-Huyskens ◽  
J.L. Wood
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Spectroscopic Study ◽  
Enol Form

Structural investigation on some trisisopropenylbenzenes by theoretical and gas-phase UV photoelectron spectroscopic study

1986 ◽  
Vol 140 (1-2) ◽  
pp. 115-121 ◽  
Author(s):  
E. Andoni ◽  
M. Bossa ◽  
P. Carusi ◽  
C. Cauletti ◽  
A. Furlani
Keyword(s):  
Spectroscopic Study ◽  
Gas Phase ◽  
Structural Investigation
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