Molecular structure and hydrogen bonding in liquid cyclohexanol and cyclohexanol/water mixtures studied by FT-NIR spectroscopy and DFT calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2009.12.012 ◽

2010 ◽

Vol 974 (1-3) ◽

pp. 60-67 ◽

Author(s):

Mirosław Antoni Czarnecki ◽

Andrzej S. Muszyński ◽

Helena Troczyńska

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Dft Calculations ◽

Nir Spectroscopy

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Molecular structure and hydrogen bonding in 1,2-diaminopropane and 1,3-diaminopropane and their binary mixtures with water studied by NIR spectroscopy and DFT calculations

Vibrational Spectroscopy ◽

10.1016/j.vibspec.2012.05.008 ◽

2012 ◽

Vol 62 ◽

pp. 207-216 ◽

Author(s):

Mirosław Antoni Czarnecki

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Dft Calculations ◽

Binary Mixtures ◽

Nir Spectroscopy

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Molecular structure and hydrogen bonding in pure liquid ethylene glycol and ethylene glycol–water mixtures studied using NIR spectroscopy

Physical Chemistry Chemical Physics ◽

10.1039/c3cp52146j ◽

2013 ◽

Vol 15 (42) ◽

pp. 18694 ◽

Author(s):

Yujing Chen ◽

Yukihiro Ozaki ◽

Mirosław A. Czarnecki

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Ethylene Glycol ◽

Nir Spectroscopy ◽

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Crystal and molecular structure, hydrogen bonding and electrostatic interactions of bis(homarine) hydrogen perchlorate studied by X-ray diffraction, DFT calculations, FTIR and Raman spectroscopies

Journal of Molecular Structure ◽

10.1016/j.molstruc.2006.10.049 ◽

2007 ◽

Vol 839 (1-3) ◽

pp. 99-106 ◽

Author(s):

M. Szafran ◽

A. Katrusiak ◽

Z. Dega-Szafran

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Dft Calculations ◽

Electrostatic Interactions ◽

Crystal And Molecular Structure ◽

X Ray Diffraction ◽

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Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19: molecular docking and DFT calculations

Journal of King Saud University - Science ◽

10.1016/j.jksus.2020.101334 ◽

2021 ◽

pp. 101334

Author(s):

Olfa Noureddine ◽

Noureddine Issaoui ◽

Mouna Medimagh ◽

Omar Al-Dossary ◽

Houda Marouani

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Dft Calculations ◽

Quantum Chemical ◽

Chemical Studies ◽

Antiviral Activities ◽

Quantum Chemical Studies

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Molecular structure and hydrogen bonding of 1,4-diazoniabicyclo[2.2.2]octane-1,4-diacetate in its crystalline trihydrate and trihydrated hydrochloric acid adduct

Journal of Chemical Crystallography ◽

10.1007/bf03543082 ◽

1997 ◽

Vol 27 (1) ◽

pp. 11-17 ◽

Author(s):

De-Dong Wu ◽

Thomas C.W. Mak

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Hydrochloric Acid ◽

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Molecular structure and intramolecular hydrogen bonding in 4,6-dinitroresorcinol and 2,5-dinitrohydroquinone from ab initio molecular orbital calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04859-2 ◽

1997 ◽

Vol 393 (1-3) ◽

pp. 121-126 ◽

Author(s):

Konstantin B. Borisenko ◽

Charles W. Bock ◽

István Hargittai

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Intramolecular Hydrogen Bonding ◽

Molecular Orbital Calculations ◽

Intramolecular Hydrogen

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A computational investigation on the molecular structure, electronic properties and intramolecular hydrogen bonding interaction of 1,1,1-trifluoro-4-mercaptobut-3-ene-2-thione in ground and electronic excited state

Journal of Sulfur Chemistry ◽

10.1080/17415993.2014.930863 ◽

2014 ◽

Vol 35 (5) ◽

pp. 512-527

Author(s):

Leila Hokmabadi ◽

Heidar Raissi

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Excited State ◽

Electronic Properties ◽

Intramolecular Hydrogen Bonding ◽

Hydrogen Bonding Interaction ◽

Computational Investigation ◽

Electronic Excited State ◽

Bonding Interaction ◽

Intramolecular Hydrogen

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Sequential microhydration of cationic 5-hydroxyindole (5HI+): infrared photodissociation spectra of 5HI+–Wn clusters (W = H2O, n ≤ 4)

Physical Chemistry Chemical Physics ◽

10.1039/c7cp06132c ◽

2018 ◽

Vol 20 (5) ◽

pp. 3092-3108 ◽

Author(s):

Johanna Klyne ◽

Mitsuhiko Miyazaki ◽

Masaaki Fujii ◽

Otto Dopfer

Keyword(s):

Hydrogen Bonding ◽

Infrared Spectroscopy ◽

Dft Calculations ◽

Bonding Properties

The hydrogen-bonding properties of the acidic OH and NH groups of the 5-hydroxyindole cation are probed by infrared spectroscopy and DFT calculations of its microhydrated clusters.

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Molecular Structure and Hydrogen Bonding of 2-Aminoethanol, 1-Amino-2-Propanol, 3-Amino-1-Propanol, and Binary Mixtures with Water Studied by Fourier Transform Near-Infrared Spectroscopy and Density Functional Theory Calculations

Applied Spectroscopy ◽

10.1366/000370210790918445 ◽

2010 ◽

Vol 64 (3) ◽

pp. 351-359 ◽

Author(s):

Krzysztof Zdzisław Haufa ◽

Mirosław Antoni Czarnecki

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Hydrogen Bonding ◽

Fourier Transform ◽

Infrared Spectroscopy ◽

Near Infrared Spectroscopy ◽

Density Functional ◽

Near Infrared ◽

Density Functional Theory Calculations ◽

Functional Theory

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Investigation of C–H…OC and N–H…OC hydrogen-bonding interactions in crystalline thymine by DFT calculations of O-17, N-14 and H-2 NQR parameters

Biophysical Chemistry ◽

10.1016/j.bpc.2006.10.007 ◽

2007 ◽

Vol 125 (2-3) ◽

pp. 411-415 ◽

Author(s):

Mahmoud Mirzaei ◽

Nasser L. Hadipour ◽

Kamran Ahmadi

Keyword(s):

Hydrogen Bonding ◽

Dft Calculations ◽

Hydrogen Bonding Interactions ◽

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