Molecular Dynamics and Quantum Chemical Approach for the Estimation of an Intramolecular Hydrogen Bond Strength in Okadaic Acid

Toru Matsui; Kanako Yamamoto; Takehiro Fujita; Kenji Morihashi

doi:10.1021/acs.jpcb.8b03272

Molecular Dynamics and Quantum Chemical Approach for the Estimation of an Intramolecular Hydrogen Bond Strength in Okadaic Acid

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b03272 ◽

2018 ◽

Vol 122 (29) ◽

pp. 7233-7242

Author(s):

Toru Matsui ◽

Kanako Yamamoto ◽

Takehiro Fujita ◽

Kenji Morihashi

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Bond Strength ◽

Intramolecular Hydrogen Bond ◽

Okadaic Acid ◽

Quantum Chemical ◽

Hydrogen Bond Strength ◽

Chemical Approach ◽

Quantum Chemical Approach ◽

Intramolecular Hydrogen

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Inequivalence of substitution pairs in hydroxynaphthaldehyde: A theoretical measurement by intramolecular hydrogen bond strength, aromaticity, and excited-state intramolecular proton transfer reaction

Journal of Computational Chemistry ◽

10.1002/jcc.21592 ◽

2010 ◽

Vol 32 (1) ◽

pp. 1-14 ◽

Cited By ~ 47

Author(s):

Subrata Mahanta ◽

Bijan Kumar Paul ◽

Rupashree Balia Singh ◽

Nikhil Guchhait

Keyword(s):

Hydrogen Bond ◽

Excited State ◽

Proton Transfer ◽

Bond Strength ◽

Intramolecular Hydrogen Bond ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Intramolecular Proton Transfer ◽

Hydrogen Bond Strength ◽

Intramolecular Hydrogen

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Correlation Between Parameters Related to Intramolecular Hydrogen Bond Strength and Hammett Constant in Para Substituted Benzoylacetone (A Theoretical and Experimental Study)

Oriental Journal Of Chemistry ◽

10.13005/ojc/330555 ◽

2017 ◽

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pp. 2579-2590 ◽

Cited By ~ 2

Author(s):

Vahidreza Darugar ◽

Mohammad Vakili ◽

Sayyed Faramarz Tayyari ◽

Hosein Eshghi ◽

Raheleh Afzali

Keyword(s):

Experimental Study ◽

Hydrogen Bond ◽

Bond Strength ◽

Intramolecular Hydrogen Bond ◽

Hammett Constant ◽

Hydrogen Bond Strength ◽

Intramolecular Hydrogen

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Intramolecular Hydrogen Bond Strength and pKaDetermination ofN,N‘-Disubstituted Imidazole-4,5-dicarboxamides

Organic Letters ◽

10.1021/ol047812a ◽

2005 ◽

Vol 7 (1) ◽

pp. 135-138 ◽

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Author(s):

Jeremy R. Rush ◽

Stacey L. Sandstrom ◽

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Rebecca Davis ◽

Om Prakash ◽

...

Keyword(s):

Hydrogen Bond ◽

Bond Strength ◽

Intramolecular Hydrogen Bond ◽

Hydrogen Bond Strength ◽

Intramolecular Hydrogen

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2020 ◽

Vol 1220 ◽

pp. 128773 ◽

Cited By ~ 2

Author(s):

Deepali Ahluwalia ◽

Anil Kumar ◽

Sudhir G. Warkar ◽

Milind M. Deshmukh

Keyword(s):

Hydrogen Bond ◽

Bond Strength ◽

Intramolecular Hydrogen Bond ◽

Hydrogen Bond Strength ◽

Intramolecular Hydrogen

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10.1016/j.saa.2007.10.016 ◽

2008 ◽

Vol 70 (5) ◽

pp. 1079-1086 ◽

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Author(s):

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Roberto Rittner

Keyword(s):

Hydrogen Bond ◽

Bond Strength ◽

Intramolecular Hydrogen Bond ◽

Electronic Effects ◽

Hydrogen Bond Strength ◽

Alkyl Groups ◽

Conformational Equilibria ◽

Intramolecular Hydrogen ◽

In Cis

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Molecular structure and intramolecular hydrogen bond strength of 3-methyl-4-amino-3-penten-2-one and its N Me and N-Ph substitutions by experimental and theoretical methods

Journal of Molecular Structure ◽

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2019 ◽

Vol 1184 ◽

pp. 233-245 ◽

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Mohammad Vakili ◽

Sayyed Faramarz Tayyari ◽

Poul Erik Hansen ◽

Fadhil S. Kamounah

Keyword(s):

Molecular Structure ◽

Hydrogen Bond ◽

Bond Strength ◽

Intramolecular Hydrogen Bond ◽

Theoretical Methods ◽

Hydrogen Bond Strength ◽

Intramolecular Hydrogen

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Solvent effect on the intramolecular hydrogen bond strength and on the isotopic ratio .nu.NH+/.nu.ND+ in a trisubstituted Mannich base

The Journal of Physical Chemistry ◽

10.1021/j100299a011 ◽

1987 ◽

Vol 91 (15) ◽

pp. 3974-3977 ◽

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Keyword(s):

Hydrogen Bond ◽

Bond Strength ◽

Solvent Effect ◽

Intramolecular Hydrogen Bond ◽

Mannich Base ◽

Isotopic Ratio ◽

Hydrogen Bond Strength ◽

Intramolecular Hydrogen

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Ground-state tautomerism and rotational isomerization in 4,5-dimethyl-2-(2-hydroxyphenyl)imidazole in the gas phase and in polar solvents: a theoretical study of the aromaticity, intramolecular hydrogen-bond strength and differential solute–solvent interactions

Physical Chemistry Chemical Physics ◽

10.1039/b102773p ◽

2001 ◽

Vol 3 (17) ◽

pp. 3569-3579 ◽

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Author(s):

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Michael Bräuer ◽

Manuel Mosquera ◽

Timothy Clark

Keyword(s):

Hydrogen Bond ◽

Bond Strength ◽

Gas Phase ◽

Intramolecular Hydrogen Bond ◽

Ground State ◽

Theoretical Study ◽

Polar Solvents ◽

Solvent Interactions ◽

Hydrogen Bond Strength ◽

Intramolecular Hydrogen

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The effect of intramolecular hydrogen bond on the N-glycosidic bond strength in 3-methyl-2′-deoxyadenosine: a quantum chemical study

Structural Chemistry ◽

10.1007/s11224-014-0493-4 ◽

2014 ◽

Vol 26 (2) ◽

pp. 411-419 ◽

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Author(s):

H. S. Delarami ◽

A. Ebrahimi ◽

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S. M. Habibi Khorassani

Keyword(s):

Hydrogen Bond ◽

Bond Strength ◽

Intramolecular Hydrogen Bond ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Glycosidic Bond ◽

Intramolecular Hydrogen

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Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20120242 ◽

2013 ◽

Vol 86 (11) ◽

pp. 1261-1271 ◽

Cited By ~ 3

Author(s):

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Azadeh Khanmohammadi ◽

Fariba Mollania

Keyword(s):

Hydrogen Bond ◽

Bond Strength ◽

Intramolecular Hydrogen Bond ◽

Structural Parameters ◽

Dft Study ◽

Hydrogen Bond Strength ◽

Intramolecular Hydrogen

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