Theoretical study of intramolecular hydrogen bond in selected symmetric “proton sponges” on the basis of DFT and CPMD methods

Journal of Molecular Modeling ◽

10.1007/s00894-020-4296-9 ◽

2020 ◽

Vol 26 (2) ◽

Author(s):

Aneta Jezierska ◽

Jarosław J. Panek

Keyword(s):

Hydrogen Bond ◽

Intramolecular Hydrogen Bond ◽

Theoretical Study ◽

Proton Sponges ◽

Intramolecular Hydrogen

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Competition between the intramolecular hydrogen bond and the π-electron delocalization in some RAHB systems: A theoretical study

Журнал структурной химии ◽

10.26902/jsc_id40420 ◽

2019 ◽

Vol 60 (5) ◽

Keyword(s):

Hydrogen Bond ◽

Intramolecular Hydrogen Bond ◽

Theoretical Study ◽

Electron Delocalization ◽

Intramolecular Hydrogen

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Theoretical study on the intramolecular hydrogen bond in chloro-substituted N,N-dimethylaminomethylphenols. I. Structural effects

Journal of Molecular Structure ◽

10.1016/j.molstruc.2003.12.003 ◽

2004 ◽

Vol 690 (1-3) ◽

pp. 165-174 ◽

Author(s):

A Koll ◽

V Parasuk ◽

W Parasuk ◽

A Karpfen ◽

P Wolschann

Keyword(s):

Hydrogen Bond ◽

Intramolecular Hydrogen Bond ◽

Theoretical Study ◽

Structural Effects ◽

Intramolecular Hydrogen

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A theoretical study of the stereochemistry of the intramolecular hydrogen bond of salicylic acid

Journal of Molecular Structure ◽

10.1016/0022-2860(75)85123-4 ◽

1975 ◽

Vol 27 (1) ◽

pp. 59-65 ◽

Author(s):

Javier Catalán ◽

José Ignacio Fernández-Alonso

Keyword(s):

Hydrogen Bond ◽

Salicylic Acid ◽

Intramolecular Hydrogen Bond ◽

Theoretical Study ◽

Intramolecular Hydrogen

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A comprehensive theoretical study of conformational analysis, intramolecular hydrogen bond, π-electron delocalization, and tautomeric preferences in 2-selenoformyl-3-thioxo-propionaldehyde

Structural Chemistry ◽

10.1007/s11224-018-1088-2 ◽

2018 ◽

Vol 29 (4) ◽

pp. 1057-1065 ◽

Author(s):

Ramin Rafat ◽

Alireza Nowroozi

Keyword(s):

Hydrogen Bond ◽

Conformational Analysis ◽

Intramolecular Hydrogen Bond ◽

Theoretical Study ◽

Electron Delocalization ◽

Intramolecular Hydrogen

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A theoretical study on 2-hydroxypyrazine and 2,3-dihydroxypyrazine: tautomerism, intramolecular hydrogen bond, solvent effects

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00270-x ◽

1999 ◽

Vol 459 (1-3) ◽

pp. 229-237 ◽

Author(s):

AhmedM El-Nahas ◽

Kimihiko Hirao

Keyword(s):

Hydrogen Bond ◽

Intramolecular Hydrogen Bond ◽

Solvent Effects ◽

Theoretical Study ◽

Intramolecular Hydrogen

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How to estimate the intramolecular hydrogen-bond energy of complex RAHB systems? A theoretical study

Structural Chemistry ◽

10.1007/s11224-013-0253-x ◽

2013 ◽

Vol 25 (1) ◽

pp. 215-220 ◽

Author(s):

A. Nowroozi ◽

H. Hajiabadi

Keyword(s):

Hydrogen Bond ◽

Intramolecular Hydrogen Bond ◽

Bond Energy ◽

Theoretical Study ◽

Hydrogen Bond Energy ◽

Intramolecular Hydrogen

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Competition Between the Intramolecular Hydrogen Bond and the π-Electron Delocalization in Some RAHB Systems: A Theoretical Study

Journal of Structural Chemistry ◽

10.1134/s002247661905007x ◽

2019 ◽

Vol 60 (5) ◽

pp. 755-762

Author(s):

R. Rafat ◽

A. Nowroozi

Keyword(s):

Hydrogen Bond ◽

Intramolecular Hydrogen Bond ◽

Theoretical Study ◽

Electron Delocalization ◽

Intramolecular Hydrogen

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A comprehensive theoretical study of mutual interactions between the intramolecular hydrogen bond and π-electron delocalization of RAHB units with the benzene rings in salicylaldehyde and ortho-aminobenzaldehyde with their thio and seleno analogues

Structural Chemistry ◽

10.1007/s11224-017-0921-3 ◽

2017 ◽

Vol 28 (4) ◽

pp. 1141-1149 ◽

Author(s):

Omid Rezvani Rad ◽

Alireza Nowroozi

Keyword(s):

Hydrogen Bond ◽

Intramolecular Hydrogen Bond ◽

Theoretical Study ◽

Electron Delocalization ◽

Benzene Rings ◽

Intramolecular Hydrogen

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Effects of intramolecular hydrogen bond and electron delocalization on the basicity of proton sponges and superbases with benzene, pyridine, pyrazine and pyrimidine scaffolds

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2020.112947 ◽

2020 ◽

Vol 1188 ◽

pp. 112947 ◽

Author(s):

Younes Valadbeigi

Keyword(s):

Hydrogen Bond ◽

Intramolecular Hydrogen Bond ◽

Electron Delocalization ◽

Proton Sponges ◽

Intramolecular Hydrogen

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Theoretical study on the intramolecular hydrogen bond in chloro-substituted N,N-dimethylaminomethylphenols. I. Structural effects

Journal of Molecular Structure ◽

10.1016/j.molstruc.2004.07.008 ◽

2004 ◽

Vol 700 (1-3) ◽

pp. 81-90 ◽

Author(s):

A. Koll ◽

V. Parasuk ◽

W. Parasuk ◽

A. Karpfen ◽

P. Wolschann

Keyword(s):

Hydrogen Bond ◽

Intramolecular Hydrogen Bond ◽

Theoretical Study ◽

Structural Effects ◽

Intramolecular Hydrogen

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